REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDTNMKTQL RAYLEKLTKP VELIATLDDS AKSAEIKELL AEIAELSDKV DATA SEQUENCE TFKEDNTLPV RKPSFLITNP GSQQGPRFAG SPLGHEFTSL VLALLWTGGH DATA SEQUENCE PSKEAQSLLE QIRDIDGDFE FETYYSLSCH NCPDVVQALN LMAVLNPRIK DATA SEQUENCE HTAIDGGTFQ NEITERNVMG VPAVFVNGKE FGQGRMTLTE IVAKVDTGAE DATA SEQUENCE KRAAEALNKR DAYDVLIVGS GPAGAAAAVY SARKGIRTGL MGERFGGQVL DATA SEQUENCE DTVDIENYIS VPKTEGQKLA GALKAHVSDY DVDVIDSQSA SKLVPAATEG DATA SEQUENCE GLHQIETASG AVLKARSIII ATGAKWRNMN VPGEDQYRTK GVTYCPHCDG DATA SEQUENCE PLFKGKRVAV IGGGNSGVEA AIDLAGIVEH VTLLEFAPEM KADQVLQDKV DATA SEQUENCE RSLKNVDIIL NAQTTEVKGD GSKVVGLEYR DRVSGDIHSV ALAGIFVQIG DATA SEQUENCE LLPNTHWLEG ALERNRMGEI IIDAKCETSV KGVFAAGDCT TVPYKQIIIA DATA SEQUENCE TGEGAKASLS AFDYLIRTKI A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 L N 2.782 123.972 121.223 -0.054 0.000 2.462 2 L HA 0.069 4.409 4.340 0.000 0.000 0.272 2 L C 0.246 177.065 176.870 -0.085 0.000 1.166 2 L CA 0.153 54.949 54.840 -0.074 0.000 0.880 2 L CB 0.171 42.195 42.059 -0.057 0.000 1.142 2 L HN 0.671 nan 8.230 nan 0.000 0.473 3 D N 0.807 121.137 120.400 -0.116 0.000 2.466 3 D HA 0.141 4.781 4.640 0.000 0.000 0.262 3 D C 0.924 177.164 176.300 -0.101 0.000 1.177 3 D CA -0.639 53.301 54.000 -0.100 0.000 1.035 3 D CB 0.573 41.312 40.800 -0.102 0.000 1.105 3 D HN 0.389 nan 8.370 nan 0.000 0.551 4 T N -0.837 113.666 114.554 -0.085 0.000 2.720 4 T HA -0.207 4.143 4.350 0.000 0.000 0.268 4 T C 1.494 176.141 174.700 -0.088 0.000 1.037 4 T CA 1.554 63.608 62.100 -0.078 0.000 1.144 4 T CB -0.488 68.338 68.868 -0.070 0.000 0.864 4 T HN 0.580 nan 8.240 nan 0.000 0.444 5 N N 0.494 119.129 118.700 -0.107 0.000 2.216 5 N HA -0.051 4.689 4.740 0.000 0.000 0.183 5 N C 1.950 177.379 175.510 -0.134 0.000 1.017 5 N CA 0.883 53.866 53.050 -0.111 0.000 0.861 5 N CB -0.094 38.327 38.487 -0.110 0.000 0.986 5 N HN 0.417 nan 8.380 nan 0.000 0.428 6 M N 0.711 120.180 119.600 -0.219 0.000 2.159 6 M HA -0.105 4.375 4.480 0.000 0.000 0.263 6 M C 2.042 178.297 176.300 -0.074 0.000 1.063 6 M CA 1.386 56.478 55.300 -0.345 0.000 1.110 6 M CB -0.126 32.105 32.600 -0.614 0.000 1.374 6 M HN -0.000 nan 8.290 nan 0.000 0.411 7 K N -0.123 120.243 120.400 -0.057 0.000 2.057 7 K HA -0.075 4.245 4.320 0.000 0.000 0.206 7 K C 2.055 178.661 176.600 0.010 0.000 1.050 7 K CA 1.704 57.989 56.287 -0.002 0.000 0.935 7 K CB -0.325 32.159 32.500 -0.026 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 T N 1.478 116.020 114.554 -0.021 0.000 2.684 8 T HA -0.180 4.170 4.350 0.000 0.000 0.267 8 T C 1.876 176.566 174.700 -0.016 0.000 1.036 8 T CA 1.261 63.345 62.100 -0.027 0.000 1.148 8 T CB -0.132 68.705 68.868 -0.052 0.000 0.863 8 T HN 0.280 nan 8.240 nan 0.000 0.436 9 Q N -0.121 119.682 119.800 0.005 0.000 2.079 9 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 9 Q C 2.355 178.412 176.000 0.095 0.000 0.974 9 Q CA 0.923 56.728 55.803 0.002 0.000 0.840 9 Q CB -0.298 28.505 28.738 0.107 0.000 0.898 9 Q HN 0.283 nan 8.270 nan 0.000 0.430 10 L N 1.137 122.514 121.223 0.256 0.000 2.046 10 L HA -0.182 4.158 4.340 0.000 0.000 0.208 10 L C 2.382 179.340 176.870 0.147 0.000 1.077 10 L CA 1.728 56.737 54.840 0.281 0.000 0.747 10 L CB -0.651 41.560 42.059 0.254 0.000 0.896 10 L HN 0.103 nan 8.230 nan 0.000 0.432 11 R N -0.758 119.789 120.500 0.077 0.000 2.083 11 R HA -0.188 4.152 4.340 0.000 0.000 0.237 11 R C 2.145 178.465 176.300 0.032 0.000 1.137 11 R CA 1.587 57.713 56.100 0.042 0.000 0.951 11 R CB -0.350 29.960 30.300 0.016 0.000 0.851 11 R HN 0.429 nan 8.270 nan 0.000 0.434 12 A N 0.176 122.990 122.820 -0.010 0.000 1.883 12 A HA -0.205 4.115 4.320 0.000 0.000 0.217 12 A C 1.993 179.569 177.584 -0.013 0.000 1.186 12 A CA 1.410 53.417 52.037 -0.049 0.000 0.624 12 A CB -0.911 18.005 19.000 -0.140 0.000 0.822 12 A HN 0.479 nan 8.150 nan 0.000 0.444 13 Y N 0.076 120.380 120.300 0.006 0.000 2.128 13 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 13 Y C 2.181 178.065 175.900 -0.027 0.000 1.154 13 Y CA 1.452 59.536 58.100 -0.026 0.000 1.149 13 Y CB -0.617 37.798 38.460 -0.075 0.000 0.976 13 Y HN 0.193 nan 8.280 nan 0.000 0.505 14 L N -0.206 121.110 121.223 0.155 0.000 2.456 14 L HA -0.164 4.176 4.340 0.000 0.000 0.224 14 L C 1.819 178.728 176.870 0.066 0.000 1.148 14 L CA 0.947 55.834 54.840 0.079 0.000 0.825 14 L CB -0.514 41.576 42.059 0.051 0.000 0.937 14 L HN 0.294 nan 8.230 nan 0.000 0.450 15 E N 0.096 120.335 120.200 0.066 0.000 2.268 15 E HA -0.201 4.149 4.350 0.000 0.000 0.195 15 E C 1.703 178.339 176.600 0.060 0.000 0.995 15 E CA 0.659 57.090 56.400 0.052 0.000 0.836 15 E CB 0.092 29.817 29.700 0.042 0.000 0.763 15 E HN 0.196 nan 8.360 nan 0.000 0.491 16 K N 0.363 120.813 120.400 0.082 0.000 2.418 16 K HA 0.106 4.427 4.320 0.000 0.000 0.195 16 K C 0.251 176.907 176.600 0.093 0.000 1.035 16 K CA 0.043 56.388 56.287 0.097 0.000 1.003 16 K CB 0.035 32.623 32.500 0.147 0.000 0.793 16 K HN 0.029 nan 8.250 nan 0.000 0.494 17 L N 1.191 122.459 121.223 0.076 0.000 2.559 17 L HA -0.081 4.259 4.340 0.000 0.000 0.282 17 L C 1.381 178.288 176.870 0.062 0.000 1.232 17 L CA 0.527 55.408 54.840 0.069 0.000 0.885 17 L CB 0.529 42.618 42.059 0.051 0.000 1.131 17 L HN 0.283 nan 8.230 nan 0.000 0.498 18 T N -1.489 113.104 114.554 0.064 0.000 2.971 18 T HA 0.194 4.544 4.350 0.000 0.000 0.252 18 T C 0.504 175.230 174.700 0.044 0.000 1.022 18 T CA -0.212 61.917 62.100 0.048 0.000 0.980 18 T CB 0.340 69.234 68.868 0.043 0.000 1.044 18 T HN 0.467 nan 8.240 nan 0.000 0.501 19 K N 2.291 122.721 120.400 0.050 0.000 2.328 19 K HA 0.562 4.882 4.320 0.000 0.000 0.246 19 K C -3.040 173.589 176.600 0.047 0.000 0.955 19 K CA -2.637 53.678 56.287 0.046 0.000 0.817 19 K CB 1.968 34.498 32.500 0.050 0.000 1.208 19 K HN -0.002 nan 8.250 nan 0.000 0.432 20 P HA 0.079 nan 4.420 nan 0.000 0.275 20 P C -0.728 176.603 177.300 0.052 0.000 1.227 20 P CA -0.307 62.819 63.100 0.044 0.000 0.781 20 P CB 0.902 32.625 31.700 0.039 0.000 0.906 21 V N 2.823 122.770 119.914 0.054 0.000 2.604 21 V HA 0.376 4.496 4.120 0.000 0.000 0.305 21 V C 0.161 176.299 176.094 0.074 0.000 1.043 21 V CA -0.523 61.816 62.300 0.066 0.000 0.888 21 V CB 1.739 33.598 31.823 0.061 0.000 0.995 21 V HN 0.604 nan 8.190 nan 0.000 0.429 22 E N 4.035 124.288 120.200 0.090 0.000 2.199 22 E HA 0.583 4.933 4.350 0.000 0.000 0.265 22 E C -1.544 175.143 176.600 0.146 0.000 0.882 22 E CA -0.686 55.777 56.400 0.104 0.000 0.759 22 E CB 1.592 31.344 29.700 0.087 0.000 1.148 22 E HN 0.643 nan 8.360 nan 0.000 0.412 23 L N 6.280 127.607 121.223 0.174 0.000 2.255 23 L HA 0.440 4.781 4.340 0.000 0.000 0.289 23 L C -0.275 176.778 176.870 0.305 0.000 1.046 23 L CA -0.556 54.422 54.840 0.230 0.000 0.816 23 L CB 0.709 42.816 42.059 0.079 0.000 1.197 23 L HN 0.518 nan 8.230 nan 0.000 0.427 24 I N 3.476 124.224 120.570 0.296 0.000 2.330 24 I HA 0.434 4.604 4.170 0.000 0.000 0.286 24 I C 0.473 176.778 176.117 0.314 0.000 1.025 24 I CA -0.202 61.249 61.300 0.252 0.000 1.197 24 I CB 1.490 39.587 38.000 0.162 0.000 1.358 24 I HN 0.629 nan 8.210 nan 0.000 0.467 25 A N 4.617 127.651 122.820 0.355 0.000 2.295 25 A HA 0.802 5.122 4.320 0.000 0.000 0.318 25 A C -0.095 177.625 177.584 0.226 0.000 1.134 25 A CA -0.321 51.927 52.037 0.352 0.000 0.827 25 A CB 0.869 20.134 19.000 0.443 0.000 1.136 25 A HN 0.607 nan 8.150 nan 0.000 0.493 26 T N 2.380 117.058 114.554 0.206 0.000 2.906 26 T HA 0.567 4.917 4.350 0.000 0.000 0.302 26 T C -0.606 174.186 174.700 0.154 0.000 1.002 26 T CA -0.028 62.159 62.100 0.145 0.000 0.988 26 T CB 0.136 69.074 68.868 0.116 0.000 0.972 26 T HN 0.483 nan 8.240 nan 0.000 0.447 27 L N 2.799 124.100 121.223 0.129 0.000 2.309 27 L HA 0.770 5.110 4.340 0.000 0.000 0.261 27 L C -0.363 176.558 176.870 0.085 0.000 1.021 27 L CA -1.222 53.690 54.840 0.119 0.000 0.823 27 L CB 2.032 44.166 42.059 0.126 0.000 1.366 27 L HN 0.596 nan 8.230 nan 0.000 0.423 28 D N -2.052 118.391 120.400 0.071 0.000 2.712 28 D HA 0.215 4.855 4.640 0.000 0.000 0.252 28 D C -0.100 176.223 176.300 0.038 0.000 1.123 28 D CA -0.507 53.522 54.000 0.049 0.000 1.109 28 D CB 0.407 41.232 40.800 0.041 0.000 1.313 28 D HN 0.549 nan 8.370 nan 0.000 0.629 29 D N -1.106 119.310 120.400 0.025 0.000 2.349 29 D HA 0.004 4.644 4.640 0.000 0.000 0.224 29 D C 0.307 176.614 176.300 0.012 0.000 1.029 29 D CA -0.133 53.879 54.000 0.019 0.000 0.879 29 D CB -0.662 40.146 40.800 0.015 0.000 0.906 29 D HN 0.345 nan 8.370 nan 0.000 0.528 30 S N -0.883 114.821 115.700 0.006 0.000 2.580 30 S HA 0.401 4.871 4.470 0.000 0.000 0.266 30 S C 1.559 176.157 174.600 -0.003 0.000 1.354 30 S CA -0.217 57.978 58.200 -0.008 0.000 1.008 30 S CB 1.458 64.640 63.200 -0.029 0.000 0.898 30 S HN 0.213 nan 8.310 nan 0.000 0.555 31 A N 1.522 124.336 122.820 -0.010 0.000 1.898 31 A HA -0.041 4.279 4.320 0.000 0.000 0.216 31 A C 2.121 179.703 177.584 -0.004 0.000 1.181 31 A CA 1.802 53.836 52.037 -0.005 0.000 0.620 31 A CB -0.980 18.014 19.000 -0.009 0.000 0.819 31 A HN 0.844 nan 8.150 nan 0.000 0.442 32 K N 0.356 120.748 120.400 -0.014 0.000 2.057 32 K HA -0.054 4.266 4.320 0.000 0.000 0.207 32 K C 2.204 178.814 176.600 0.018 0.000 1.049 32 K CA 1.795 58.078 56.287 -0.006 0.000 0.931 32 K CB -0.546 31.932 32.500 -0.037 0.000 0.714 32 K HN 0.348 nan 8.250 nan 0.000 0.440 33 S N -0.055 115.657 115.700 0.021 0.000 2.383 33 S HA -0.156 4.314 4.470 0.000 0.000 0.229 33 S C 1.891 176.518 174.600 0.046 0.000 1.030 33 S CA 1.202 59.432 58.200 0.051 0.000 1.002 33 S CB -0.433 62.799 63.200 0.053 0.000 0.829 33 S HN 0.527 nan 8.310 nan 0.000 0.467 34 A N 1.351 124.188 122.820 0.030 0.000 1.933 34 A HA -0.130 4.190 4.320 0.000 0.000 0.218 34 A C 1.976 179.566 177.584 0.009 0.000 1.175 34 A CA 1.363 53.415 52.037 0.025 0.000 0.628 34 A CB -0.478 18.532 19.000 0.017 0.000 0.814 34 A HN 0.560 nan 8.150 nan 0.000 0.444 35 E N -0.294 119.909 120.200 0.005 0.000 2.077 35 E HA -0.163 4.187 4.350 0.000 0.000 0.193 35 E C 1.858 178.440 176.600 -0.030 0.000 0.989 35 E CA 1.111 57.505 56.400 -0.009 0.000 0.800 35 E CB -0.251 29.450 29.700 0.002 0.000 0.746 35 E HN 0.514 nan 8.360 nan 0.000 0.452 36 I N 1.603 122.169 120.570 -0.007 0.000 2.226 36 I HA -0.254 3.916 4.170 0.000 0.000 0.245 36 I C 2.434 178.459 176.117 -0.154 0.000 1.100 36 I CA 1.385 62.661 61.300 -0.040 0.000 1.374 36 I CB -0.952 37.093 38.000 0.075 0.000 1.057 36 I HN 0.083 nan 8.210 nan 0.000 0.413 37 K N 0.981 121.340 120.400 -0.068 0.000 2.026 37 K HA -0.264 4.056 4.320 0.000 0.000 0.208 37 K C 2.112 178.607 176.600 -0.175 0.000 1.048 37 K CA 1.877 58.122 56.287 -0.069 0.000 0.929 37 K CB -0.026 32.539 32.500 0.109 0.000 0.713 37 K HN 0.044 nan 8.250 nan 0.000 0.439 38 E N 0.854 120.996 120.200 -0.097 0.000 2.077 38 E HA -0.192 4.158 4.350 0.000 0.000 0.193 38 E C 1.884 178.380 176.600 -0.173 0.000 0.989 38 E CA 1.114 57.456 56.400 -0.096 0.000 0.800 38 E CB -0.323 29.346 29.700 -0.051 0.000 0.746 38 E HN 0.337 nan 8.360 nan 0.000 0.452 39 L N 0.119 121.221 121.223 -0.201 0.000 1.989 39 L HA -0.133 4.207 4.340 0.000 0.000 0.211 39 L C 2.145 178.799 176.870 -0.360 0.000 1.071 39 L CA 1.796 56.498 54.840 -0.230 0.000 0.749 39 L CB -0.565 41.369 42.059 -0.207 0.000 0.890 39 L HN 0.265 nan 8.230 nan 0.000 0.431 40 L N -0.549 120.315 121.223 -0.598 0.000 2.093 40 L HA -0.145 4.195 4.340 0.000 0.000 0.208 40 L C 2.717 179.186 176.870 -0.669 0.000 1.085 40 L CA 1.078 55.420 54.840 -0.829 0.000 0.755 40 L CB -1.042 40.167 42.059 -1.416 0.000 0.904 40 L HN 0.410 nan 8.230 nan 0.000 0.435 41 A N 0.100 122.563 122.820 -0.594 0.000 1.902 41 A HA -0.221 4.099 4.320 0.000 0.000 0.217 41 A C 2.175 179.699 177.584 -0.101 0.000 1.181 41 A CA 1.660 53.605 52.037 -0.153 0.000 0.623 41 A CB -0.439 18.565 19.000 0.007 0.000 0.818 41 A HN 0.439 nan 8.150 nan 0.000 0.443 42 E N -0.469 119.652 120.200 -0.132 0.000 2.110 42 E HA -0.145 4.205 4.350 0.000 0.000 0.193 42 E C 1.834 178.388 176.600 -0.077 0.000 0.988 42 E CA 1.157 57.507 56.400 -0.084 0.000 0.804 42 E CB -0.254 29.398 29.700 -0.081 0.000 0.745 42 E HN 0.714 nan 8.360 nan 0.000 0.458 43 I N 0.820 121.318 120.570 -0.120 0.000 2.286 43 I HA -0.210 3.960 4.170 0.000 0.000 0.245 43 I C 2.483 178.567 176.117 -0.055 0.000 1.104 43 I CA 0.763 62.009 61.300 -0.090 0.000 1.397 43 I CB -0.206 37.706 38.000 -0.146 0.000 1.072 43 I HN 0.068 nan 8.210 nan 0.000 0.417 44 A N 1.209 123.995 122.820 -0.057 0.000 1.972 44 A HA -0.224 4.096 4.320 0.000 0.000 0.219 44 A C 2.105 179.698 177.584 0.014 0.000 1.169 44 A CA 1.783 53.823 52.037 0.005 0.000 0.635 44 A CB -0.717 18.325 19.000 0.069 0.000 0.810 44 A HN 0.660 nan 8.150 nan 0.000 0.446 45 E N 0.101 120.304 120.200 0.005 0.000 2.478 45 E HA -0.001 4.349 4.350 0.000 0.000 0.198 45 E C 1.345 177.949 176.600 0.006 0.000 1.046 45 E CA 0.523 56.928 56.400 0.010 0.000 0.870 45 E CB -0.352 29.352 29.700 0.006 0.000 0.818 45 E HN 0.627 nan 8.360 nan 0.000 0.527 46 L N 0.422 121.647 121.223 0.003 0.000 2.492 46 L HA 0.144 4.484 4.340 0.000 0.000 0.223 46 L C 0.971 177.850 176.870 0.015 0.000 1.132 46 L CA 0.005 54.850 54.840 0.008 0.000 0.850 46 L CB 0.336 42.402 42.059 0.012 0.000 0.966 46 L HN 0.017 nan 8.230 nan 0.000 0.454 47 S N -1.312 114.398 115.700 0.016 0.000 2.533 47 S HA 0.142 4.612 4.470 0.000 0.000 0.271 47 S C 0.068 174.682 174.600 0.023 0.000 1.143 47 S CA -0.710 57.503 58.200 0.021 0.000 0.891 47 S CB 1.831 65.045 63.200 0.024 0.000 1.105 47 S HN 0.201 nan 8.310 nan 0.000 0.468 48 D N 2.185 122.599 120.400 0.023 0.000 2.219 48 D HA 0.025 4.665 4.640 0.000 0.000 0.205 48 D C 1.171 177.487 176.300 0.027 0.000 0.970 48 D CA 1.232 55.246 54.000 0.024 0.000 0.851 48 D CB 0.284 41.096 40.800 0.021 0.000 0.943 48 D HN 0.332 nan 8.370 nan 0.000 0.488 49 K N -0.270 120.147 120.400 0.029 0.000 2.404 49 K HA 0.168 4.488 4.320 0.000 0.000 0.194 49 K C -0.346 176.277 176.600 0.037 0.000 1.023 49 K CA 0.000 56.307 56.287 0.033 0.000 1.094 49 K CB 1.034 33.555 32.500 0.035 0.000 0.841 49 K HN 0.084 nan 8.250 nan 0.000 0.523 50 V N 2.106 122.042 119.914 0.036 0.000 2.417 50 V HA 0.294 4.415 4.120 0.000 0.000 0.291 50 V C 0.063 176.189 176.094 0.054 0.000 1.024 50 V CA -0.763 61.561 62.300 0.040 0.000 0.861 50 V CB 1.616 33.453 31.823 0.024 0.000 0.985 50 V HN 0.258 nan 8.190 nan 0.000 0.436 51 T N 1.820 116.418 114.554 0.074 0.000 2.907 51 T HA 0.721 5.071 4.350 0.000 0.000 0.292 51 T C -0.989 173.814 174.700 0.172 0.000 1.043 51 T CA -0.583 61.576 62.100 0.099 0.000 1.003 51 T CB 2.023 70.930 68.868 0.064 0.000 1.084 51 T HN 0.429 nan 8.240 nan 0.000 0.483 52 F N 1.893 121.834 119.950 -0.014 0.000 2.444 52 F HA 0.713 5.240 4.527 0.000 0.000 0.342 52 F C -0.669 175.128 175.800 -0.004 0.000 1.121 52 F CA -0.962 57.025 58.000 -0.022 0.000 0.997 52 F CB 0.990 39.963 39.000 -0.045 0.000 1.130 52 F HN 0.338 nan 8.300 nan 0.000 0.454 53 K N 5.131 125.412 120.400 -0.198 0.000 2.426 53 K HA 0.286 4.606 4.320 0.000 0.000 0.251 53 K C -1.350 175.052 176.600 -0.331 0.000 0.941 53 K CA -0.688 55.384 56.287 -0.358 0.000 0.808 53 K CB 2.184 34.620 32.500 -0.107 0.000 1.265 53 K HN 0.860 nan 8.250 nan 0.000 0.432 54 E N 0.647 120.651 120.200 -0.327 0.000 2.248 54 E HA 0.400 4.750 4.350 0.000 0.000 0.267 54 E C -1.249 175.324 176.600 -0.046 0.000 0.877 54 E CA -0.721 55.609 56.400 -0.117 0.000 0.759 54 E CB 1.881 31.516 29.700 -0.109 0.000 1.182 54 E HN 0.199 nan 8.360 nan 0.000 0.418 55 D N 3.078 123.490 120.400 0.020 0.000 2.375 55 D HA 0.179 4.819 4.640 0.000 0.000 0.259 55 D C -0.523 175.803 176.300 0.044 0.000 1.235 55 D CA -0.533 53.480 54.000 0.022 0.000 0.924 55 D CB 0.685 41.501 40.800 0.026 0.000 1.143 55 D HN 0.430 nan 8.370 nan 0.000 0.529 56 N N 1.346 120.068 118.700 0.038 0.000 2.515 56 N HA -0.051 4.689 4.740 0.000 0.000 0.191 56 N C 1.140 176.675 175.510 0.040 0.000 1.182 56 N CA 0.246 53.325 53.050 0.048 0.000 0.879 56 N CB 0.547 39.060 38.487 0.044 0.000 0.984 56 N HN 0.305 nan 8.380 nan 0.000 0.453 57 T N 0.184 114.757 114.554 0.032 0.000 3.044 57 T HA 0.264 4.614 4.350 0.000 0.000 0.250 57 T C 0.715 175.432 174.700 0.027 0.000 1.081 57 T CA -0.210 61.906 62.100 0.026 0.000 1.040 57 T CB 0.184 69.063 68.868 0.018 0.000 0.962 57 T HN 0.054 nan 8.240 nan 0.000 0.506 58 L N 3.376 124.619 121.223 0.033 0.000 2.461 58 L HA 0.272 4.612 4.340 0.000 0.000 0.272 58 L C -1.597 175.291 176.870 0.030 0.000 1.197 58 L CA -1.500 53.359 54.840 0.031 0.000 0.836 58 L CB 0.103 42.185 42.059 0.038 0.000 1.105 58 L HN 0.007 nan 8.230 nan 0.000 0.477 59 P HA 0.119 nan 4.420 nan 0.000 0.220 59 P C -0.705 176.601 177.300 0.010 0.000 1.806 59 P CA 0.060 63.169 63.100 0.016 0.000 0.976 59 P CB 0.016 31.721 31.700 0.009 0.000 1.952 60 V N -1.366 118.559 119.914 0.019 0.000 3.158 60 V HA 0.595 4.715 4.120 0.000 0.000 0.311 60 V C 0.260 176.371 176.094 0.029 0.000 1.181 60 V CA -1.789 60.515 62.300 0.006 0.000 1.054 60 V CB 1.856 33.683 31.823 0.007 0.000 1.085 60 V HN -0.012 nan 8.190 nan 0.000 0.446 61 R N 0.623 121.126 120.500 0.004 0.000 2.784 61 R HA 0.434 4.774 4.340 0.000 0.000 0.266 61 R C -0.554 175.856 176.300 0.184 0.000 1.044 61 R CA -0.074 56.073 56.100 0.078 0.000 1.151 61 R CB 0.346 30.576 30.300 -0.116 0.000 1.037 61 R HN 0.683 nan 8.270 nan 0.000 0.478 62 K N 2.673 123.247 120.400 0.290 0.000 2.463 62 K HA 0.345 4.665 4.320 0.000 0.000 0.255 62 K C -2.463 174.288 176.600 0.251 0.000 0.942 62 K CA -1.787 54.641 56.287 0.234 0.000 0.814 62 K CB 2.296 34.879 32.500 0.139 0.000 1.122 62 K HN 0.383 nan 8.250 nan 0.000 0.425 63 P HA 0.192 nan 4.420 nan 0.000 0.284 63 P C -0.933 176.563 177.300 0.327 0.000 1.258 63 P CA -0.437 62.813 63.100 0.249 0.000 0.824 63 P CB 1.501 33.317 31.700 0.192 0.000 1.038 64 S N 0.934 116.794 115.700 0.268 0.000 2.565 64 S HA 0.821 5.292 4.470 0.000 0.000 0.269 64 S C -1.102 173.675 174.600 0.296 0.000 1.153 64 S CA -0.819 57.508 58.200 0.210 0.000 0.835 64 S CB 1.068 64.306 63.200 0.064 0.000 1.122 64 S HN 0.472 nan 8.310 nan 0.000 0.462 65 F N -0.010 120.025 119.950 0.142 0.000 2.601 65 F HA 0.872 5.400 4.527 0.000 0.000 0.309 65 F C -1.530 174.351 175.800 0.135 0.000 1.089 65 F CA -1.328 56.755 58.000 0.137 0.000 0.940 65 F CB 1.062 40.140 39.000 0.130 0.000 1.273 65 F HN 0.670 nan 8.300 nan 0.000 0.450 66 L N 3.859 125.235 121.223 0.255 0.000 2.309 66 L HA 0.660 5.000 4.340 0.000 0.000 0.282 66 L C -1.063 175.967 176.870 0.268 0.000 1.036 66 L CA -0.820 54.109 54.840 0.148 0.000 0.806 66 L CB 1.311 43.437 42.059 0.113 0.000 1.220 66 L HN 0.707 nan 8.230 nan 0.000 0.429 67 I N 4.969 125.663 120.570 0.206 0.000 2.328 67 I HA 0.470 4.640 4.170 0.000 0.000 0.287 67 I C 0.088 176.295 176.117 0.151 0.000 1.012 67 I CA -0.037 61.403 61.300 0.233 0.000 1.195 67 I CB 1.429 39.581 38.000 0.254 0.000 1.350 67 I HN 0.722 nan 8.210 nan 0.000 0.464 68 T N 4.110 118.745 114.554 0.135 0.000 2.671 68 T HA 0.435 4.785 4.350 0.000 0.000 0.300 68 T C -1.219 173.535 174.700 0.090 0.000 1.238 68 T CA -0.748 61.413 62.100 0.102 0.000 1.020 68 T CB 1.395 70.316 68.868 0.088 0.000 1.503 68 T HN 0.564 nan 8.240 nan 0.000 0.497 69 N N 2.050 120.793 118.700 0.073 0.000 2.466 69 N HA 0.532 5.272 4.740 0.000 0.000 0.294 69 N C -2.749 172.793 175.510 0.054 0.000 1.129 69 N CA -1.612 51.475 53.050 0.062 0.000 0.931 69 N CB 1.342 39.861 38.487 0.054 0.000 1.193 69 N HN 0.424 nan 8.380 nan 0.000 0.500 70 P HA 0.026 nan 4.420 nan 0.000 0.265 70 P C 0.541 177.861 177.300 0.034 0.000 1.193 70 P CA 0.645 63.770 63.100 0.040 0.000 0.765 70 P CB 0.583 32.303 31.700 0.035 0.000 0.823 71 G N 1.624 110.442 108.800 0.031 0.000 2.176 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 71 G C 0.089 175.006 174.900 0.027 0.000 0.979 71 G CA 0.297 45.412 45.100 0.026 0.000 0.641 71 G HN 0.947 nan 8.290 nan 0.000 0.530 72 S N -1.431 114.289 115.700 0.034 0.000 2.632 72 S HA 0.760 5.230 4.470 0.000 0.000 0.289 72 S C 0.102 174.724 174.600 0.038 0.000 1.115 72 S CA -0.620 57.600 58.200 0.034 0.000 0.889 72 S CB 2.146 65.368 63.200 0.036 0.000 1.116 72 S HN 0.018 nan 8.310 nan 0.000 0.486 73 Q N 0.212 120.032 119.800 0.034 0.000 2.179 73 Q HA 0.261 4.601 4.340 0.000 0.000 0.213 73 Q C -0.257 175.765 176.000 0.036 0.000 0.833 73 Q CA 0.023 55.847 55.803 0.035 0.000 0.990 73 Q CB 0.476 29.230 28.738 0.026 0.000 1.132 73 Q HN 0.805 nan 8.270 nan 0.000 0.493 74 Q N 0.151 119.974 119.800 0.038 0.000 2.267 74 Q HA 0.482 4.822 4.340 0.000 0.000 0.255 74 Q C -0.351 175.679 176.000 0.050 0.000 0.923 74 Q CA 0.072 55.899 55.803 0.040 0.000 0.925 74 Q CB 0.774 29.534 28.738 0.037 0.000 1.195 74 Q HN 0.306 nan 8.270 nan 0.000 0.417 75 G N 3.478 112.306 108.800 0.046 0.000 2.347 75 G HA2 0.041 4.001 3.960 0.000 0.000 0.321 75 G HA3 0.041 4.001 3.960 0.000 0.000 0.321 75 G C -3.187 171.730 174.900 0.029 0.000 1.412 75 G CA -0.936 44.197 45.100 0.055 0.000 0.990 75 G HN 0.545 nan 8.290 nan 0.000 0.637 76 P HA 0.493 nan 4.420 nan 0.000 0.276 76 P C -0.739 176.469 177.300 -0.154 0.000 1.244 76 P CA -0.386 62.671 63.100 -0.071 0.000 0.801 76 P CB 1.608 33.269 31.700 -0.065 0.000 1.006 77 R N 1.427 121.735 120.500 -0.320 0.000 2.621 77 R HA 0.537 4.877 4.340 0.000 0.000 0.292 77 R C -1.437 174.530 176.300 -0.555 0.000 0.969 77 R CA -0.641 55.252 56.100 -0.345 0.000 0.887 77 R CB 0.868 31.032 30.300 -0.227 0.000 1.180 77 R HN 0.266 nan 8.270 nan 0.000 0.450 78 F N 2.319 121.880 119.950 -0.648 0.000 2.427 78 F HA 0.537 5.064 4.527 0.000 0.000 0.346 78 F C 0.217 175.812 175.800 -0.342 0.000 1.120 78 F CA -0.514 57.185 58.000 -0.501 0.000 1.033 78 F CB 2.305 40.930 39.000 -0.625 0.000 1.126 78 F HN 0.610 nan 8.300 nan 0.000 0.462 79 A N 3.527 126.347 122.820 -0.000 0.000 2.273 79 A HA 0.769 5.089 4.320 0.000 0.000 0.320 79 A C 0.358 178.135 177.584 0.322 0.000 1.358 79 A CA 0.216 52.283 52.037 0.050 0.000 0.910 79 A CB -0.084 18.694 19.000 -0.370 0.000 1.159 79 A HN 1.309 nan 8.150 nan 0.000 0.526 80 G N 0.665 109.728 108.800 0.438 0.000 2.500 80 G HA2 0.134 4.095 3.960 0.000 0.000 0.209 80 G HA3 0.134 4.095 3.960 0.000 0.000 0.209 80 G C 0.221 175.312 174.900 0.317 0.000 1.283 80 G CA -0.190 45.134 45.100 0.372 0.000 0.960 80 G HN 1.710 nan 8.290 nan 0.000 0.528 81 S N 1.706 117.558 115.700 0.254 0.000 2.510 81 S HA 0.572 5.042 4.470 0.000 0.000 0.279 81 S C -0.852 173.946 174.600 0.331 0.000 1.284 81 S CA -0.182 58.165 58.200 0.244 0.000 1.059 81 S CB 1.085 64.391 63.200 0.176 0.000 0.901 81 S HN 0.610 nan 8.310 nan 0.000 0.491 82 P HA 0.235 nan 4.420 nan 0.000 0.263 82 P C 0.062 177.366 177.300 0.007 0.000 1.448 82 P CA -0.051 63.039 63.100 -0.016 0.000 0.983 82 P CB 0.198 31.618 31.700 -0.466 0.000 1.481 83 L N -1.068 120.227 121.223 0.120 0.000 2.994 83 L HA 0.545 4.885 4.340 0.000 0.000 0.198 83 L C 1.748 178.704 176.870 0.144 0.000 1.530 83 L CA 0.113 55.034 54.840 0.135 0.000 1.565 83 L CB -0.981 41.131 42.059 0.088 0.000 2.470 83 L HN 0.109 nan 8.230 nan 0.000 0.564 84 G N -0.845 108.006 108.800 0.086 0.000 2.596 84 G HA2 -0.374 3.586 3.960 0.000 0.000 0.295 84 G HA3 -0.374 3.586 3.960 0.000 0.000 0.295 84 G C 0.463 175.370 174.900 0.012 0.000 1.240 84 G CA 0.911 46.044 45.100 0.055 0.000 0.985 84 G HN 0.757 nan 8.290 nan 0.000 0.555 85 H N 1.412 120.551 119.070 0.116 0.000 2.561 85 H HA 0.161 4.717 4.556 0.000 0.000 0.278 85 H C 2.135 177.493 175.328 0.051 0.000 1.014 85 H CA 1.295 57.385 56.048 0.071 0.000 1.211 85 H CB 0.300 30.092 29.762 0.049 0.000 1.365 85 H HN 0.365 nan 8.280 nan 0.000 0.594 86 E N -0.372 119.907 120.200 0.132 0.000 2.479 86 E HA -0.064 4.286 4.350 0.000 0.000 0.193 86 E C 1.332 177.921 176.600 -0.018 0.000 1.049 86 E CA -0.104 56.301 56.400 0.008 0.000 0.870 86 E CB -0.217 29.422 29.700 -0.101 0.000 0.944 86 E HN 0.442 nan 8.360 nan 0.000 0.492 87 F N 2.281 122.179 119.950 -0.086 0.000 2.065 87 F HA -0.257 4.270 4.527 0.000 0.000 0.298 87 F C 2.038 177.756 175.800 -0.138 0.000 1.112 87 F CA 1.854 59.785 58.000 -0.114 0.000 1.212 87 F CB -0.482 38.467 39.000 -0.086 0.000 0.975 87 F HN -0.072 nan 8.300 nan 0.000 0.476 88 T N -0.431 114.015 114.554 -0.180 0.000 2.833 88 T HA -0.160 4.190 4.350 0.000 0.000 0.269 88 T C 2.185 176.663 174.700 -0.370 0.000 1.054 88 T CA 1.490 63.396 62.100 -0.324 0.000 1.135 88 T CB -0.450 68.345 68.868 -0.121 0.000 0.869 88 T HN 0.271 nan 8.240 nan 0.000 0.466 89 S N 1.316 116.879 115.700 -0.228 0.000 2.368 89 S HA -0.022 4.448 4.470 0.000 0.000 0.224 89 S C 1.920 176.419 174.600 -0.168 0.000 1.029 89 S CA 0.657 58.770 58.200 -0.145 0.000 0.988 89 S CB -0.443 62.765 63.200 0.014 0.000 0.838 89 S HN 0.309 nan 8.310 nan 0.000 0.462 90 L N 2.009 123.053 121.223 -0.299 0.000 2.017 90 L HA -0.022 4.318 4.340 0.000 0.000 0.208 90 L C 2.195 178.790 176.870 -0.458 0.000 1.073 90 L CA 1.558 56.148 54.840 -0.416 0.000 0.745 90 L CB -0.803 40.932 42.059 -0.540 0.000 0.894 90 L HN 0.111 nan 8.230 nan 0.000 0.432 91 V N -0.188 119.315 119.914 -0.687 0.000 2.255 91 V HA -0.340 3.780 4.120 0.000 0.000 0.247 91 V C 2.619 178.271 176.094 -0.736 0.000 1.051 91 V CA 2.267 64.110 62.300 -0.763 0.000 1.018 91 V CB -0.573 30.632 31.823 -1.030 0.000 0.641 91 V HN 0.463 nan 8.190 nan 0.000 0.445 92 L N -0.174 120.557 121.223 -0.819 0.000 2.017 92 L HA -0.184 4.156 4.340 0.000 0.000 0.208 92 L C 2.746 178.930 176.870 -1.143 0.000 1.073 92 L CA 1.638 55.740 54.840 -1.229 0.000 0.745 92 L CB -0.846 40.329 42.059 -1.474 0.000 0.894 92 L HN 0.374 nan 8.230 nan 0.000 0.432 93 A N 0.185 122.649 122.820 -0.594 0.000 1.917 93 A HA -0.214 4.106 4.320 0.000 0.000 0.219 93 A C 2.241 179.778 177.584 -0.079 0.000 1.182 93 A CA 1.730 53.693 52.037 -0.124 0.000 0.633 93 A CB -0.775 18.315 19.000 0.151 0.000 0.819 93 A HN 0.377 nan 8.150 nan 0.000 0.448 94 L N -0.854 120.268 121.223 -0.169 0.000 2.005 94 L HA -0.176 4.164 4.340 0.000 0.000 0.207 94 L C 2.634 179.436 176.870 -0.113 0.000 1.072 94 L CA 1.233 56.009 54.840 -0.106 0.000 0.744 94 L CB -0.640 41.331 42.059 -0.147 0.000 0.895 94 L HN 0.368 nan 8.230 nan 0.000 0.433 95 L N -1.537 119.524 121.223 -0.270 0.000 2.017 95 L HA -0.226 4.114 4.340 0.000 0.000 0.208 95 L C 2.674 179.560 176.870 0.025 0.000 1.073 95 L CA 1.316 56.032 54.840 -0.207 0.000 0.745 95 L CB -0.680 41.076 42.059 -0.504 0.000 0.894 95 L HN 0.413 nan 8.230 nan 0.000 0.432 96 W N 0.252 121.538 121.300 -0.024 0.000 2.358 96 W HA -0.121 4.539 4.660 0.000 0.000 0.303 96 W C 2.677 179.216 176.519 0.033 0.000 1.208 96 W CA 1.271 58.635 57.345 0.031 0.000 1.274 96 W CB -1.650 27.813 29.460 0.007 0.000 1.138 96 W HN 0.147 nan 8.180 nan 0.000 0.515 97 T N -0.119 114.581 114.554 0.244 0.000 2.833 97 T HA -0.094 4.256 4.350 0.000 0.000 0.269 97 T C 1.848 176.621 174.700 0.123 0.000 1.054 97 T CA 1.720 63.916 62.100 0.161 0.000 1.135 97 T CB -0.676 68.270 68.868 0.130 0.000 0.869 97 T HN 0.249 nan 8.240 nan 0.000 0.466 98 G N -0.207 108.659 108.800 0.110 0.000 3.124 98 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 98 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 98 G C 1.082 176.048 174.900 0.110 0.000 1.181 98 G CA 0.316 45.471 45.100 0.092 0.000 0.803 98 G HN 0.751 nan 8.290 nan 0.000 0.529 99 G N -0.921 107.962 108.800 0.138 0.000 2.176 99 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 99 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 99 G C 0.221 175.215 174.900 0.157 0.000 0.986 99 G CA 0.115 45.288 45.100 0.123 0.000 0.643 99 G HN 0.710 nan 8.290 nan 0.000 0.522 100 H N 2.494 121.639 119.070 0.125 0.000 2.722 100 H HA 0.399 4.955 4.556 0.000 0.000 0.328 100 H C -1.942 173.510 175.328 0.206 0.000 1.067 100 H CA -0.410 55.724 56.048 0.144 0.000 1.447 100 H CB 1.522 31.358 29.762 0.124 0.000 1.469 100 H HN 0.247 nan 8.280 nan 0.000 0.544 101 P HA 0.028 nan 4.420 nan 0.000 0.276 101 P C -0.291 177.125 177.300 0.194 0.000 1.244 101 P CA -0.551 62.575 63.100 0.042 0.000 0.801 101 P CB 1.230 32.887 31.700 -0.072 0.000 1.006 102 S N 0.651 116.370 115.700 0.031 0.000 2.617 102 S HA 0.155 4.625 4.470 0.000 0.000 0.269 102 S C 0.844 175.465 174.600 0.036 0.000 1.292 102 S CA -0.420 57.784 58.200 0.007 0.000 1.010 102 S CB 0.158 63.185 63.200 -0.288 0.000 0.944 102 S HN 0.311 nan 8.310 nan 0.000 0.536 103 K N 1.205 121.649 120.400 0.073 0.000 2.387 103 K HA 0.200 4.520 4.320 0.000 0.000 0.198 103 K C 0.130 176.729 176.600 -0.002 0.000 1.022 103 K CA -0.111 56.200 56.287 0.040 0.000 1.128 103 K CB 0.259 32.800 32.500 0.069 0.000 0.853 103 K HN 0.559 nan 8.250 nan 0.000 0.523 104 E N 1.134 121.313 120.200 -0.035 0.000 2.392 104 E HA 0.110 4.460 4.350 0.000 0.000 0.256 104 E C -0.040 176.524 176.600 -0.059 0.000 1.145 104 E CA -0.122 56.244 56.400 -0.057 0.000 0.929 104 E CB 0.614 30.252 29.700 -0.104 0.000 0.998 104 E HN 0.171 nan 8.360 nan 0.000 0.442 105 A N 1.837 124.622 122.820 -0.058 0.000 2.567 105 A HA -0.115 4.205 4.320 0.000 0.000 0.240 105 A C 1.183 178.730 177.584 -0.062 0.000 1.053 105 A CA 0.198 52.202 52.037 -0.055 0.000 0.755 105 A CB 0.189 19.153 19.000 -0.060 0.000 0.978 105 A HN 0.601 nan 8.150 nan 0.000 0.507 106 Q N 2.771 122.540 119.800 -0.051 0.000 2.135 106 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 106 Q C 2.066 178.034 176.000 -0.052 0.000 0.981 106 Q CA 2.879 58.651 55.803 -0.052 0.000 0.856 106 Q CB -0.392 28.323 28.738 -0.039 0.000 0.902 106 Q HN 0.973 nan 8.270 nan 0.000 0.425 107 S N -0.566 115.105 115.700 -0.048 0.000 2.402 107 S HA -0.127 4.343 4.470 0.000 0.000 0.229 107 S C 1.800 176.365 174.600 -0.058 0.000 1.021 107 S CA 0.991 59.163 58.200 -0.047 0.000 0.974 107 S CB -0.484 62.690 63.200 -0.042 0.000 0.800 107 S HN 0.396 nan 8.310 nan 0.000 0.484 108 L N 1.443 122.624 121.223 -0.070 0.000 2.072 108 L HA 0.211 4.551 4.340 0.000 0.000 0.205 108 L C 2.253 179.068 176.870 -0.091 0.000 1.079 108 L CA 1.365 56.156 54.840 -0.082 0.000 0.752 108 L CB -0.634 41.370 42.059 -0.091 0.000 0.906 108 L HN 0.309 nan 8.230 nan 0.000 0.436 109 L N -0.763 120.402 121.223 -0.097 0.000 2.017 109 L HA -0.231 4.109 4.340 0.000 0.000 0.208 109 L C 2.506 179.325 176.870 -0.085 0.000 1.073 109 L CA 1.616 56.391 54.840 -0.109 0.000 0.745 109 L CB -0.684 41.308 42.059 -0.111 0.000 0.894 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 E N -0.327 119.833 120.200 -0.066 0.000 2.077 110 E HA -0.296 4.054 4.350 0.000 0.000 0.193 110 E C 2.173 178.747 176.600 -0.044 0.000 0.989 110 E CA 1.181 57.551 56.400 -0.049 0.000 0.800 110 E CB -0.091 29.585 29.700 -0.039 0.000 0.746 110 E HN 0.478 nan 8.360 nan 0.000 0.452 111 Q N 0.782 120.553 119.800 -0.049 0.000 2.084 111 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 111 Q C 2.196 178.168 176.000 -0.045 0.000 0.978 111 Q CA 1.078 56.855 55.803 -0.042 0.000 0.844 111 Q CB -0.012 28.699 28.738 -0.046 0.000 0.898 111 Q HN 0.299 nan 8.270 nan 0.000 0.426 112 I N 0.322 120.852 120.570 -0.067 0.000 2.179 112 I HA -0.306 3.864 4.170 0.000 0.000 0.242 112 I C 2.482 178.569 176.117 -0.049 0.000 1.088 112 I CA 1.286 62.541 61.300 -0.075 0.000 1.357 112 I CB -0.254 37.677 38.000 -0.114 0.000 1.051 112 I HN 0.170 nan 8.210 nan 0.000 0.409 113 R N 0.532 121.002 120.500 -0.050 0.000 2.159 113 R HA -0.159 4.181 4.340 0.000 0.000 0.237 113 R C 1.199 177.493 176.300 -0.010 0.000 1.131 113 R CA 1.262 57.343 56.100 -0.031 0.000 0.982 113 R CB -0.292 29.987 30.300 -0.035 0.000 0.868 113 R HN 0.398 nan 8.270 nan 0.000 0.453 114 D N 0.280 120.674 120.400 -0.009 0.000 2.340 114 D HA 0.070 4.710 4.640 0.000 0.000 0.220 114 D C 0.458 176.772 176.300 0.024 0.000 1.039 114 D CA 0.234 54.237 54.000 0.005 0.000 0.866 114 D CB 0.168 40.968 40.800 0.000 0.000 0.913 114 D HN 0.157 nan 8.370 nan 0.000 0.523 115 I N 1.891 122.479 120.570 0.030 0.000 2.741 115 I HA -0.102 4.068 4.170 0.000 0.000 0.288 115 I C 0.814 176.996 176.117 0.109 0.000 1.192 115 I CA 0.610 61.952 61.300 0.071 0.000 1.426 115 I CB 0.461 38.499 38.000 0.063 0.000 1.367 115 I HN -0.271 nan 8.210 nan 0.000 0.563 116 D N 4.844 125.318 120.400 0.124 0.000 2.253 116 D HA 0.566 5.206 4.640 0.000 0.000 0.249 116 D C 0.186 176.588 176.300 0.170 0.000 1.049 116 D CA 0.443 54.508 54.000 0.107 0.000 0.929 116 D CB 1.923 42.765 40.800 0.071 0.000 1.176 116 D HN 0.793 nan 8.370 nan 0.000 0.437 117 G N 1.767 110.603 108.800 0.060 0.000 2.650 117 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 117 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 117 G C -1.286 173.482 174.900 -0.220 0.000 1.205 117 G CA -0.902 44.132 45.100 -0.111 0.000 0.781 117 G HN 0.429 nan 8.290 nan 0.000 0.648 118 D N 0.268 120.370 120.400 -0.497 0.000 2.233 118 D HA 0.629 5.269 4.640 0.000 0.000 0.240 118 D C -0.471 175.390 176.300 -0.732 0.000 1.074 118 D CA 0.400 54.171 54.000 -0.382 0.000 0.838 118 D CB 1.200 41.857 40.800 -0.238 0.000 1.124 118 D HN 0.235 nan 8.370 nan 0.000 0.475 119 F N 0.672 120.573 119.950 -0.081 0.000 2.562 119 F HA 0.207 4.734 4.527 0.000 0.000 0.319 119 F C 0.502 176.185 175.800 -0.196 0.000 1.154 119 F CA -0.858 57.012 58.000 -0.216 0.000 0.931 119 F CB 2.030 40.880 39.000 -0.250 0.000 1.198 119 F HN 0.093 nan 8.300 nan 0.000 0.444 120 E N 3.674 123.808 120.200 -0.110 0.000 2.073 120 E HA 0.417 4.767 4.350 0.000 0.000 0.269 120 E C -1.296 175.239 176.600 -0.109 0.000 0.917 120 E CA -0.444 55.930 56.400 -0.044 0.000 0.757 120 E CB 0.802 30.473 29.700 -0.049 0.000 1.111 120 E HN 0.379 nan 8.360 nan 0.000 0.410 121 F N 2.117 122.091 119.950 0.041 0.000 2.397 121 F HA 0.374 4.901 4.527 0.000 0.000 0.331 121 F C 0.562 176.427 175.800 0.107 0.000 1.090 121 F CA -0.386 57.641 58.000 0.044 0.000 1.065 121 F CB 1.373 40.353 39.000 -0.034 0.000 1.184 121 F HN 0.291 nan 8.300 nan 0.000 0.499 122 E N 0.759 121.157 120.200 0.329 0.000 2.275 122 E HA 0.419 4.769 4.350 0.000 0.000 0.270 122 E C -1.400 175.316 176.600 0.194 0.000 0.882 122 E CA -0.883 55.576 56.400 0.098 0.000 0.758 122 E CB 2.415 32.083 29.700 -0.053 0.000 1.195 122 E HN 0.431 nan 8.360 nan 0.000 0.419 123 T N 1.952 116.549 114.554 0.072 0.000 2.848 123 T HA 0.375 4.725 4.350 0.000 0.000 0.285 123 T C -1.195 173.504 174.700 -0.002 0.000 0.995 123 T CA -0.590 61.622 62.100 0.187 0.000 0.970 123 T CB 0.424 69.492 68.868 0.334 0.000 0.976 123 T HN 0.234 nan 8.240 nan 0.000 0.441 124 Y N 3.116 123.566 120.300 0.250 0.000 2.320 124 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 124 Y C 0.104 176.144 175.900 0.233 0.000 1.055 124 Y CA -0.782 57.415 58.100 0.161 0.000 1.143 124 Y CB 0.725 39.265 38.460 0.134 0.000 1.193 124 Y HN 0.717 nan 8.280 nan 0.000 0.477 125 Y N -0.726 119.712 120.300 0.230 0.000 2.698 125 Y HA 0.859 5.409 4.550 0.000 0.000 0.332 125 Y C -0.777 175.241 175.900 0.197 0.000 1.119 125 Y CA -1.611 56.606 58.100 0.195 0.000 1.109 125 Y CB 1.338 39.898 38.460 0.165 0.000 1.308 125 Y HN 0.416 nan 8.280 nan 0.000 0.499 126 S N 0.875 116.794 115.700 0.365 0.000 2.548 126 S HA 0.395 4.865 4.470 0.000 0.000 0.286 126 S C -0.067 174.771 174.600 0.397 0.000 1.098 126 S CA -0.861 57.488 58.200 0.248 0.000 0.930 126 S CB 1.485 64.792 63.200 0.178 0.000 1.070 126 S HN 0.731 nan 8.310 nan 0.000 0.480 127 L N 2.352 123.782 121.223 0.344 0.000 2.191 127 L HA -0.028 4.312 4.340 0.000 0.000 0.212 127 L C 2.528 179.648 176.870 0.416 0.000 1.103 127 L CA 2.122 57.185 54.840 0.371 0.000 0.769 127 L CB -1.922 40.302 42.059 0.275 0.000 0.908 127 L HN 1.002 nan 8.230 nan 0.000 0.438 128 S N -2.498 113.399 115.700 0.329 0.000 2.548 128 S HA -0.023 4.447 4.470 0.000 0.000 0.215 128 S C 1.037 175.718 174.600 0.135 0.000 0.976 128 S CA -0.504 57.893 58.200 0.328 0.000 0.908 128 S CB -0.741 62.588 63.200 0.216 0.000 0.781 128 S HN 0.377 nan 8.310 nan 0.000 0.519 129 C N 3.432 122.822 119.300 0.150 0.000 2.648 129 C HA 0.313 4.773 4.460 0.000 0.000 0.415 129 C C 1.563 176.603 174.990 0.084 0.000 1.366 129 C CA -0.029 59.055 59.018 0.110 0.000 1.756 129 C CB -0.896 26.938 27.740 0.156 0.000 2.549 129 C HN 0.557 nan 8.230 nan 0.000 0.597 130 H N 2.696 121.655 119.070 -0.185 0.000 2.525 130 H HA 0.075 4.631 4.556 0.000 0.000 0.275 130 H C 1.526 176.819 175.328 -0.059 0.000 0.984 130 H CA 1.611 57.550 56.048 -0.183 0.000 1.264 130 H CB -0.017 29.656 29.762 -0.148 0.000 1.432 130 H HN 0.803 nan 8.280 nan 0.000 0.549 131 N N -1.128 117.629 118.700 0.095 0.000 2.236 131 N HA 0.026 4.766 4.740 0.000 0.000 0.196 131 N C 0.935 176.477 175.510 0.054 0.000 1.114 131 N CA 0.232 53.316 53.050 0.055 0.000 0.859 131 N CB 0.326 38.839 38.487 0.043 0.000 0.982 131 N HN 0.108 nan 8.380 nan 0.000 0.493 132 C N 1.084 120.434 119.300 0.083 0.000 2.457 132 C HA 0.049 4.510 4.460 0.000 0.000 0.278 132 C C -0.210 174.804 174.990 0.040 0.000 1.309 132 C CA 0.375 59.450 59.018 0.095 0.000 1.735 132 C CB -1.098 26.745 27.740 0.172 0.000 1.992 132 C HN 0.337 nan 8.230 nan 0.000 0.493 133 P HA -0.152 nan 4.420 nan 0.000 0.217 133 P C 0.843 178.142 177.300 -0.003 0.000 1.158 133 P CA 1.750 64.851 63.100 0.001 0.000 0.887 133 P CB -0.171 31.538 31.700 0.015 0.000 0.792 134 D N -1.314 119.084 120.400 -0.003 0.000 2.144 134 D HA -0.097 4.543 4.640 0.000 0.000 0.199 134 D C 1.987 178.271 176.300 -0.027 0.000 0.984 134 D CA 0.946 54.938 54.000 -0.013 0.000 0.834 134 D CB -0.737 40.042 40.800 -0.035 0.000 0.955 134 D HN 0.002 nan 8.370 nan 0.000 0.465 135 V N 0.444 120.343 119.914 -0.026 0.000 2.323 135 V HA -0.165 3.955 4.120 0.000 0.000 0.244 135 V C 2.632 178.675 176.094 -0.084 0.000 1.041 135 V CA 0.878 63.150 62.300 -0.046 0.000 1.025 135 V CB -0.367 31.459 31.823 0.006 0.000 0.656 135 V HN 0.047 nan 8.190 nan 0.000 0.451 136 V N -0.309 119.585 119.914 -0.033 0.000 2.343 136 V HA -0.320 3.800 4.120 0.000 0.000 0.247 136 V C 2.456 178.537 176.094 -0.022 0.000 1.051 136 V CA 2.046 64.335 62.300 -0.018 0.000 1.036 136 V CB -0.676 31.113 31.823 -0.058 0.000 0.654 136 V HN 0.589 nan 8.190 nan 0.000 0.451 137 Q N -0.389 119.424 119.800 0.021 0.000 2.079 137 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 137 Q C 2.434 178.508 176.000 0.124 0.000 0.974 137 Q CA 1.660 57.556 55.803 0.156 0.000 0.840 137 Q CB -0.415 28.426 28.738 0.171 0.000 0.898 137 Q HN 0.674 nan 8.270 nan 0.000 0.430 138 A N 0.904 123.698 122.820 -0.043 0.000 1.883 138 A HA -0.182 4.138 4.320 0.000 0.000 0.217 138 A C 2.054 179.456 177.584 -0.302 0.000 1.186 138 A CA 1.303 53.241 52.037 -0.164 0.000 0.624 138 A CB -0.744 18.151 19.000 -0.175 0.000 0.822 138 A HN 0.301 nan 8.150 nan 0.000 0.444 139 L N -0.453 120.501 121.223 -0.448 0.000 2.141 139 L HA -0.155 4.185 4.340 0.000 0.000 0.209 139 L C 2.267 178.865 176.870 -0.454 0.000 1.094 139 L CA 0.956 55.351 54.840 -0.741 0.000 0.763 139 L CB -0.629 40.555 42.059 -1.459 0.000 0.908 139 L HN 0.323 nan 8.230 nan 0.000 0.437 140 N N 0.283 118.882 118.700 -0.167 0.000 2.120 140 N HA -0.181 4.559 4.740 0.000 0.000 0.188 140 N C 1.766 177.306 175.510 0.050 0.000 1.024 140 N CA 1.099 54.204 53.050 0.092 0.000 0.852 140 N CB -0.399 38.227 38.487 0.231 0.000 1.003 140 N HN 0.138 nan 8.380 nan 0.000 0.424 141 L N 0.882 122.047 121.223 -0.096 0.000 2.042 141 L HA -0.026 4.314 4.340 0.000 0.000 0.210 141 L C 2.029 178.710 176.870 -0.316 0.000 1.076 141 L CA 1.477 56.021 54.840 -0.494 0.000 0.749 141 L CB -0.561 40.943 42.059 -0.925 0.000 0.893 141 L HN 0.148 nan 8.230 nan 0.000 0.432 142 M N -1.073 118.364 119.600 -0.272 0.000 2.159 142 M HA -0.170 4.310 4.480 0.000 0.000 0.263 142 M C 2.227 178.459 176.300 -0.115 0.000 1.063 142 M CA 1.804 56.975 55.300 -0.214 0.000 1.110 142 M CB -0.500 31.934 32.600 -0.276 0.000 1.374 142 M HN 0.435 nan 8.290 nan 0.000 0.411 143 A N -0.512 122.263 122.820 -0.075 0.000 1.969 143 A HA -0.058 4.262 4.320 0.000 0.000 0.218 143 A C 2.180 179.769 177.584 0.008 0.000 1.169 143 A CA 1.202 53.241 52.037 0.002 0.000 0.635 143 A CB -0.766 18.261 19.000 0.046 0.000 0.810 143 A HN 0.300 nan 8.150 nan 0.000 0.445 144 V N -0.058 119.857 119.914 0.000 0.000 2.427 144 V HA -0.182 3.938 4.120 0.000 0.000 0.248 144 V C 2.402 178.484 176.094 -0.020 0.000 1.051 144 V CA 1.677 63.991 62.300 0.023 0.000 1.048 144 V CB -0.570 31.292 31.823 0.065 0.000 0.666 144 V HN 0.564 nan 8.190 nan 0.000 0.456 145 L N -0.308 120.872 121.223 -0.072 0.000 2.270 145 L HA 0.108 4.448 4.340 0.000 0.000 0.210 145 L C 0.901 177.748 176.870 -0.039 0.000 1.104 145 L CA 0.723 55.517 54.840 -0.075 0.000 0.804 145 L CB 0.001 41.984 42.059 -0.127 0.000 0.937 145 L HN 0.369 nan 8.230 nan 0.000 0.450 146 N N -0.464 118.224 118.700 -0.020 0.000 2.533 146 N HA 0.158 4.898 4.740 0.000 0.000 0.289 146 N C -2.181 173.346 175.510 0.028 0.000 1.103 146 N CA -1.565 51.489 53.050 0.006 0.000 0.877 146 N CB 1.947 40.442 38.487 0.013 0.000 1.419 146 N HN -0.268 nan 8.380 nan 0.000 0.517 147 P HA -0.112 nan 4.420 nan 0.000 0.221 147 P C 0.673 177.999 177.300 0.044 0.000 1.145 147 P CA 0.822 63.942 63.100 0.033 0.000 0.795 147 P CB 0.476 32.191 31.700 0.024 0.000 0.775 148 R N -0.440 120.094 120.500 0.056 0.000 2.307 148 R HA 0.184 4.524 4.340 0.000 0.000 0.199 148 R C 0.965 177.339 176.300 0.122 0.000 1.000 148 R CA 0.229 56.370 56.100 0.068 0.000 1.023 148 R CB -0.270 30.073 30.300 0.071 0.000 0.908 148 R HN 0.352 nan 8.270 nan 0.000 0.473 149 I N 2.263 122.915 120.570 0.136 0.000 2.355 149 I HA 0.189 4.359 4.170 0.000 0.000 0.288 149 I C -0.035 176.175 176.117 0.156 0.000 0.999 149 I CA -0.615 60.807 61.300 0.203 0.000 1.163 149 I CB 1.318 39.423 38.000 0.175 0.000 1.316 149 I HN -0.364 nan 8.210 nan 0.000 0.454 150 K N 5.083 125.589 120.400 0.177 0.000 2.156 150 K HA 0.548 4.868 4.320 0.000 0.000 0.250 150 K C -0.816 175.921 176.600 0.227 0.000 0.955 150 K CA -0.640 55.726 56.287 0.133 0.000 0.855 150 K CB 2.139 34.681 32.500 0.069 0.000 1.101 150 K HN 0.637 nan 8.250 nan 0.000 0.434 151 H N 0.060 119.135 119.070 0.007 0.000 2.947 151 H HA 0.324 4.880 4.556 0.000 0.000 0.354 151 H C -1.345 173.905 175.328 -0.130 0.000 1.085 151 H CA -0.328 55.703 56.048 -0.028 0.000 1.253 151 H CB 1.852 31.552 29.762 -0.103 0.000 1.757 151 H HN 0.432 nan 8.280 nan 0.000 0.523 152 T N 3.537 117.752 114.554 -0.565 0.000 2.847 152 T HA 0.455 4.805 4.350 0.000 0.000 0.291 152 T C -0.416 173.795 174.700 -0.815 0.000 0.998 152 T CA -0.454 61.274 62.100 -0.619 0.000 0.967 152 T CB 1.003 69.649 68.868 -0.371 0.000 0.954 152 T HN 0.647 nan 8.240 nan 0.000 0.441 153 A N 4.422 126.716 122.820 -0.878 0.000 2.289 153 A HA 0.743 5.063 4.320 0.000 0.000 0.298 153 A C -0.139 177.381 177.584 -0.107 0.000 1.208 153 A CA -0.551 51.222 52.037 -0.441 0.000 0.845 153 A CB -0.109 18.598 19.000 -0.488 0.000 1.125 153 A HN 0.876 nan 8.150 nan 0.000 0.517 154 I N 2.239 122.710 120.570 -0.165 0.000 2.362 154 I HA 0.191 4.361 4.170 0.000 0.000 0.289 154 I C -0.424 175.355 176.117 -0.563 0.000 0.994 154 I CA -0.696 60.392 61.300 -0.354 0.000 1.158 154 I CB 1.789 39.391 38.000 -0.663 0.000 1.315 154 I HN 0.632 nan 8.210 nan 0.000 0.451 155 D N 5.031 125.147 120.400 -0.473 0.000 2.339 155 D HA 0.108 4.748 4.640 0.000 0.000 0.256 155 D C 1.268 177.494 176.300 -0.125 0.000 1.214 155 D CA 0.010 53.624 54.000 -0.643 0.000 0.877 155 D CB 1.674 42.395 40.800 -0.131 0.000 1.111 155 D HN 0.696 nan 8.370 nan 0.000 0.478 156 G N 2.953 111.672 108.800 -0.136 0.000 2.443 156 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 156 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 156 G C 1.344 176.288 174.900 0.073 0.000 1.131 156 G CA 0.500 45.650 45.100 0.083 0.000 0.775 156 G HN 0.605 nan 8.290 nan 0.000 0.547 157 G N -0.125 108.696 108.800 0.035 0.000 2.443 157 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 157 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 157 G C 1.665 176.571 174.900 0.011 0.000 1.131 157 G CA 1.574 46.696 45.100 0.036 0.000 0.775 157 G HN 0.387 nan 8.290 nan 0.000 0.547 158 T N -0.007 114.556 114.554 0.015 0.000 3.039 158 T HA 0.183 4.533 4.350 0.000 0.000 0.250 158 T C 0.569 175.066 174.700 -0.339 0.000 1.052 158 T CA 0.122 62.141 62.100 -0.135 0.000 1.125 158 T CB 0.032 68.832 68.868 -0.114 0.000 0.908 158 T HN 0.154 nan 8.240 nan 0.000 0.473 159 F N 2.301 122.261 119.950 0.017 0.000 2.942 159 F HA 0.379 4.906 4.527 0.000 0.000 0.324 159 F C 1.562 177.384 175.800 0.037 0.000 1.265 159 F CA -0.923 57.100 58.000 0.038 0.000 1.255 159 F CB -0.106 38.934 39.000 0.067 0.000 1.048 159 F HN 0.024 nan 8.300 nan 0.000 0.512 160 Q N 0.646 120.493 119.800 0.079 0.000 2.173 160 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 160 Q C 2.151 178.179 176.000 0.046 0.000 0.989 160 Q CA 1.848 57.683 55.803 0.053 0.000 0.872 160 Q CB -0.302 28.445 28.738 0.014 0.000 0.909 160 Q HN 0.568 nan 8.270 nan 0.000 0.420 161 N N 0.905 119.635 118.700 0.050 0.000 2.104 161 N HA -0.243 4.497 4.740 0.000 0.000 0.190 161 N C 1.345 176.879 175.510 0.039 0.000 1.024 161 N CA 1.683 54.758 53.050 0.040 0.000 0.853 161 N CB -0.450 38.064 38.487 0.045 0.000 1.008 161 N HN 0.382 nan 8.380 nan 0.000 0.424 162 E N 0.474 120.727 120.200 0.088 0.000 2.106 162 E HA 0.019 4.369 4.350 0.000 0.000 0.192 162 E C 2.162 178.684 176.600 -0.129 0.000 0.984 162 E CA 0.555 56.973 56.400 0.031 0.000 0.806 162 E CB -0.071 29.730 29.700 0.168 0.000 0.750 162 E HN 0.377 nan 8.360 nan 0.000 0.458 163 I N 1.274 121.764 120.570 -0.134 0.000 2.335 163 I HA -0.258 3.912 4.170 0.000 0.000 0.251 163 I C 2.632 178.668 176.117 -0.134 0.000 1.129 163 I CA 1.569 62.729 61.300 -0.233 0.000 1.402 163 I CB -0.415 37.510 38.000 -0.126 0.000 1.069 163 I HN 0.298 nan 8.210 nan 0.000 0.424 164 T N -2.659 111.854 114.554 -0.068 0.000 2.937 164 T HA -0.142 4.208 4.350 0.000 0.000 0.260 164 T C 1.680 176.355 174.700 -0.041 0.000 1.051 164 T CA 0.795 62.870 62.100 -0.041 0.000 1.141 164 T CB -0.237 68.620 68.868 -0.018 0.000 0.879 164 T HN 0.425 nan 8.240 nan 0.000 0.459 165 E N 1.335 121.507 120.200 -0.046 0.000 2.110 165 E HA -0.130 4.220 4.350 0.000 0.000 0.193 165 E C 2.039 178.608 176.600 -0.051 0.000 0.988 165 E CA 0.655 57.032 56.400 -0.038 0.000 0.804 165 E CB 0.011 29.692 29.700 -0.032 0.000 0.745 165 E HN 0.396 nan 8.360 nan 0.000 0.458 166 R N 0.024 120.465 120.500 -0.099 0.000 2.388 166 R HA 0.133 4.473 4.340 0.000 0.000 0.247 166 R C -0.068 176.236 176.300 0.007 0.000 0.931 166 R CA 0.501 56.549 56.100 -0.086 0.000 1.082 166 R CB -0.182 29.964 30.300 -0.257 0.000 1.135 166 R HN 0.303 nan 8.270 nan 0.000 0.525 167 N N -0.595 118.100 118.700 -0.009 0.000 2.782 167 N HA -0.153 4.587 4.740 0.000 0.000 0.251 167 N C -0.621 174.907 175.510 0.030 0.000 1.101 167 N CA 0.301 53.364 53.050 0.021 0.000 0.764 167 N CB -0.984 37.536 38.487 0.054 0.000 1.122 167 N HN -0.070 nan 8.380 nan 0.000 0.561 168 V N 1.412 121.318 119.914 -0.012 0.000 2.493 168 V HA -0.066 4.054 4.120 0.000 0.000 0.292 168 V C 1.469 177.569 176.094 0.010 0.000 1.016 168 V CA 0.971 63.273 62.300 0.004 0.000 1.097 168 V CB 0.828 32.580 31.823 -0.117 0.000 0.947 168 V HN 0.295 nan 8.190 nan 0.000 0.479 169 M N 3.582 123.201 119.600 0.033 0.000 2.492 169 M HA 0.319 4.799 4.480 0.000 0.000 0.255 169 M C 0.840 177.161 176.300 0.035 0.000 1.139 169 M CA 0.573 55.889 55.300 0.027 0.000 1.096 169 M CB 0.687 33.302 32.600 0.024 0.000 1.360 169 M HN 0.766 nan 8.290 nan 0.000 0.480 170 G N 0.165 108.996 108.800 0.052 0.000 2.601 170 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 170 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 170 G C -1.659 173.301 174.900 0.099 0.000 1.456 170 G CA -0.702 44.436 45.100 0.064 0.000 0.804 170 G HN -0.010 nan 8.290 nan 0.000 0.499 171 V N -1.515 118.467 119.914 0.114 0.000 2.815 171 V HA 0.906 5.026 4.120 0.000 0.000 0.314 171 V C -2.333 173.843 176.094 0.137 0.000 1.064 171 V CA -2.374 60.024 62.300 0.163 0.000 0.952 171 V CB 1.939 33.880 31.823 0.197 0.000 1.020 171 V HN 0.717 nan 8.190 nan 0.000 0.439 172 P HA 0.520 nan 4.420 nan 0.000 0.279 172 P C -0.759 176.660 177.300 0.199 0.000 1.239 172 P CA -0.036 63.184 63.100 0.201 0.000 0.789 172 P CB 1.616 33.419 31.700 0.171 0.000 0.933 173 A N 3.152 126.141 122.820 0.282 0.000 2.311 173 A HA 0.554 4.874 4.320 0.000 0.000 0.306 173 A C -0.580 177.232 177.584 0.380 0.000 1.189 173 A CA -0.630 51.578 52.037 0.284 0.000 0.791 173 A CB 0.960 20.157 19.000 0.330 0.000 1.172 173 A HN 0.320 nan 8.150 nan 0.000 0.481 174 V N 2.598 122.647 119.914 0.225 0.000 2.513 174 V HA 0.630 4.750 4.120 0.000 0.000 0.299 174 V C -0.838 175.321 176.094 0.108 0.000 1.035 174 V CA -0.316 62.160 62.300 0.293 0.000 0.889 174 V CB 1.114 33.136 31.823 0.332 0.000 0.988 174 V HN 0.732 nan 8.190 nan 0.000 0.440 175 F N 2.749 122.873 119.950 0.291 0.000 2.546 175 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 175 F C -0.088 175.768 175.800 0.092 0.000 1.076 175 F CA -0.897 57.233 58.000 0.216 0.000 0.928 175 F CB 2.173 41.281 39.000 0.181 0.000 1.189 175 F HN 0.289 nan 8.300 nan 0.000 0.465 176 V N 3.580 123.577 119.914 0.139 0.000 2.686 176 V HA 0.394 4.514 4.120 0.000 0.000 0.306 176 V C -0.649 175.400 176.094 -0.074 0.000 1.065 176 V CA -0.858 61.292 62.300 -0.250 0.000 0.894 176 V CB 1.546 32.958 31.823 -0.686 0.000 1.004 176 V HN 0.800 nan 8.190 nan 0.000 0.424 177 N N 4.778 123.407 118.700 -0.119 0.000 2.708 177 N HA -0.214 4.526 4.740 0.000 0.000 0.251 177 N C 1.083 176.606 175.510 0.022 0.000 1.017 177 N CA 1.923 54.939 53.050 -0.057 0.000 0.742 177 N CB -1.169 37.268 38.487 -0.083 0.000 0.943 177 N HN 1.781 nan 8.380 nan 0.000 0.539 178 G N -2.298 106.551 108.800 0.081 0.000 2.217 178 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 178 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 178 G C -0.014 175.045 174.900 0.266 0.000 0.990 178 G CA 0.719 45.893 45.100 0.124 0.000 0.627 178 G HN 0.393 nan 8.290 nan 0.000 0.522 179 K N 1.225 121.793 120.400 0.280 0.000 2.208 179 K HA 0.471 4.791 4.320 0.000 0.000 0.247 179 K C 0.292 177.014 176.600 0.204 0.000 0.953 179 K CA -0.726 55.723 56.287 0.270 0.000 0.837 179 K CB 1.371 33.959 32.500 0.146 0.000 1.131 179 K HN 0.483 nan 8.250 nan 0.000 0.431 180 E N 1.381 121.570 120.200 -0.020 0.000 2.452 180 E HA -0.059 4.292 4.350 0.000 0.000 0.261 180 E C 0.029 176.587 176.600 -0.070 0.000 0.987 180 E CA 0.259 56.420 56.400 -0.399 0.000 0.926 180 E CB 0.365 29.874 29.700 -0.318 0.000 0.934 180 E HN 0.451 nan 8.360 nan 0.000 0.452 181 F N 1.570 121.394 119.950 -0.209 0.000 2.537 181 F HA 0.335 4.862 4.527 -0.000 0.000 0.277 181 F C 0.586 176.365 175.800 -0.035 0.000 1.013 181 F CA 0.884 58.860 58.000 -0.041 0.000 1.332 181 F CB 1.119 40.171 39.000 0.088 0.000 1.108 181 F HN 0.506 nan 8.300 nan 0.000 0.679 182 G N 0.327 109.158 108.800 0.051 0.000 2.547 182 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 182 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 182 G C -2.175 172.742 174.900 0.028 0.000 1.471 182 G CA -0.699 44.378 45.100 -0.038 0.000 0.798 182 G HN 0.082 nan 8.290 nan 0.000 0.504 183 Q N -0.933 118.876 119.800 0.014 0.000 2.421 183 Q HA 0.800 5.141 4.340 0.000 0.000 0.280 183 Q C 0.325 176.355 176.000 0.050 0.000 1.085 183 Q CA 0.418 56.247 55.803 0.042 0.000 0.807 183 Q CB 2.180 30.931 28.738 0.021 0.000 1.405 183 Q HN 2.283 nan 8.270 nan 0.000 0.419 184 G N 0.696 109.535 108.800 0.065 0.000 2.760 184 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 184 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 184 G C -0.936 173.998 174.900 0.056 0.000 1.359 184 G CA -0.567 44.570 45.100 0.061 0.000 0.861 184 G HN 0.668 nan 8.290 nan 0.000 0.541 185 R N -0.238 120.287 120.500 0.042 0.000 2.522 185 R HA 0.474 4.814 4.340 0.000 0.000 0.284 185 R C 0.233 176.497 176.300 -0.060 0.000 1.032 185 R CA 0.561 56.641 56.100 -0.033 0.000 1.049 185 R CB -0.114 30.136 30.300 -0.085 0.000 0.956 185 R HN 0.537 nan 8.270 nan 0.000 0.422 186 M N 2.571 122.107 119.600 -0.107 0.000 2.421 186 M HA 0.217 4.697 4.480 0.000 0.000 0.287 186 M C -0.340 175.897 176.300 -0.104 0.000 1.183 186 M CA -0.936 54.333 55.300 -0.052 0.000 0.916 186 M CB 2.501 35.123 32.600 0.036 0.000 1.701 186 M HN 0.677 nan 8.290 nan 0.000 0.470 187 T N -1.256 113.262 114.554 -0.061 0.000 2.912 187 T HA 0.449 4.799 4.350 0.000 0.000 0.280 187 T C 0.623 175.302 174.700 -0.036 0.000 0.989 187 T CA -0.903 61.165 62.100 -0.052 0.000 0.995 187 T CB 1.344 70.212 68.868 -0.001 0.000 1.077 187 T HN 0.661 nan 8.240 nan 0.000 0.531 188 L N 1.165 122.352 121.223 -0.060 0.000 2.083 188 L HA 0.019 4.359 4.340 0.000 0.000 0.209 188 L C 2.544 179.372 176.870 -0.070 0.000 1.083 188 L CA 2.104 56.889 54.840 -0.092 0.000 0.752 188 L CB -1.391 40.598 42.059 -0.116 0.000 0.899 188 L HN 0.951 nan 8.230 nan 0.000 0.433 189 T N -0.615 113.911 114.554 -0.048 0.000 2.746 189 T HA -0.183 4.167 4.350 0.000 0.000 0.267 189 T C 1.710 176.398 174.700 -0.020 0.000 1.039 189 T CA 1.824 63.894 62.100 -0.050 0.000 1.142 189 T CB -0.190 68.640 68.868 -0.063 0.000 0.866 189 T HN 0.462 nan 8.240 nan 0.000 0.444 190 E N 0.333 120.548 120.200 0.024 0.000 2.107 190 E HA 0.017 4.367 4.350 0.000 0.000 0.191 190 E C 2.122 178.753 176.600 0.050 0.000 0.982 190 E CA 0.653 57.085 56.400 0.052 0.000 0.809 190 E CB -0.173 29.593 29.700 0.110 0.000 0.756 190 E HN 0.465 nan 8.360 nan 0.000 0.459 191 I N 0.349 120.955 120.570 0.060 0.000 2.202 191 I HA -0.249 3.921 4.170 0.000 0.000 0.242 191 I C 2.213 178.400 176.117 0.116 0.000 1.091 191 I CA 0.763 62.158 61.300 0.158 0.000 1.368 191 I CB -0.165 37.844 38.000 0.016 0.000 1.058 191 I HN 0.004 nan 8.210 nan 0.000 0.410 192 V N 1.119 121.028 119.914 -0.008 0.000 2.343 192 V HA -0.300 3.820 4.120 0.000 0.000 0.247 192 V C 2.712 178.803 176.094 -0.005 0.000 1.051 192 V CA 1.965 64.241 62.300 -0.039 0.000 1.036 192 V CB -1.078 30.700 31.823 -0.075 0.000 0.654 192 V HN 0.502 nan 8.190 nan 0.000 0.451 193 A N -0.349 122.472 122.820 0.002 0.000 1.933 193 A HA -0.230 4.090 4.320 0.000 0.000 0.218 193 A C 2.288 179.887 177.584 0.024 0.000 1.175 193 A CA 1.924 53.961 52.037 0.001 0.000 0.628 193 A CB -0.373 18.623 19.000 -0.007 0.000 0.814 193 A HN 0.558 nan 8.150 nan 0.000 0.444 194 K N -1.180 119.253 120.400 0.055 0.000 2.305 194 K HA 0.112 4.432 4.320 0.000 0.000 0.199 194 K C 1.633 178.336 176.600 0.173 0.000 1.047 194 K CA 0.876 57.194 56.287 0.051 0.000 0.976 194 K CB 0.068 32.489 32.500 -0.131 0.000 0.765 194 K HN 0.281 nan 8.250 nan 0.000 0.474 195 V N 0.840 120.871 119.914 0.194 0.000 2.949 195 V HA -0.036 4.084 4.120 0.000 0.000 0.245 195 V C 0.134 176.180 176.094 -0.079 0.000 1.086 195 V CA 0.974 63.311 62.300 0.062 0.000 1.097 195 V CB 0.417 32.157 31.823 -0.138 0.000 0.762 195 V HN 0.135 nan 8.190 nan 0.000 0.470 196 D N 0.161 120.533 120.400 -0.047 0.000 3.057 196 D HA 0.121 4.761 4.640 0.000 0.000 0.246 196 D C 0.806 177.128 176.300 0.037 0.000 1.238 196 D CA 0.191 54.186 54.000 -0.009 0.000 0.949 196 D CB 0.022 40.807 40.800 -0.025 0.000 1.086 196 D HN 0.303 nan 8.370 nan 0.000 0.487 197 T N -0.607 113.987 114.554 0.066 0.000 3.235 197 T HA 0.283 4.634 4.350 0.000 0.000 0.251 197 T C 0.882 175.621 174.700 0.065 0.000 1.060 197 T CA -0.258 61.878 62.100 0.061 0.000 0.949 197 T CB 0.461 69.366 68.868 0.063 0.000 1.020 197 T HN 0.275 nan 8.240 nan 0.000 0.564 198 G N 0.801 109.647 108.800 0.077 0.000 2.525 198 G HA2 0.555 4.515 3.960 0.000 0.000 0.287 198 G HA3 0.555 4.515 3.960 0.000 0.000 0.287 198 G C 0.057 174.985 174.900 0.047 0.000 1.350 198 G CA -0.709 44.431 45.100 0.067 0.000 1.039 198 G HN 0.412 nan 8.290 nan 0.000 0.513 199 A N 0.010 122.854 122.820 0.040 0.000 2.540 199 A HA 0.243 4.563 4.320 0.000 0.000 0.268 199 A C 0.588 178.189 177.584 0.029 0.000 1.061 199 A CA 0.505 52.560 52.037 0.030 0.000 0.821 199 A CB -0.712 18.303 19.000 0.026 0.000 0.970 199 A HN 0.592 nan 8.150 nan 0.000 0.524 200 E N 2.526 122.740 120.200 0.025 0.000 2.408 200 E HA 0.184 4.534 4.350 0.000 0.000 0.259 200 E C 0.400 177.010 176.600 0.017 0.000 1.110 200 E CA -0.194 56.218 56.400 0.020 0.000 0.929 200 E CB 0.648 30.358 29.700 0.017 0.000 0.971 200 E HN 0.673 nan 8.360 nan 0.000 0.438 201 K N 0.916 121.324 120.400 0.013 0.000 2.213 201 K HA -0.072 4.249 4.320 0.000 0.000 0.243 201 K C 1.472 178.078 176.600 0.011 0.000 1.085 201 K CA 0.125 56.419 56.287 0.011 0.000 0.818 201 K CB 0.182 32.686 32.500 0.007 0.000 1.106 201 K HN 0.458 nan 8.250 nan 0.000 0.520 202 R N 0.412 120.918 120.500 0.009 0.000 2.073 202 R HA -0.134 4.206 4.340 0.000 0.000 0.234 202 R C 2.030 178.337 176.300 0.011 0.000 1.134 202 R CA 1.887 57.993 56.100 0.010 0.000 0.952 202 R CB -1.311 28.994 30.300 0.008 0.000 0.850 202 R HN 0.601 nan 8.270 nan 0.000 0.433 203 A N 1.296 124.121 122.820 0.010 0.000 1.892 203 A HA -0.123 4.197 4.320 0.000 0.000 0.218 203 A C 2.577 180.170 177.584 0.015 0.000 1.188 203 A CA 2.367 54.410 52.037 0.011 0.000 0.631 203 A CB -1.243 17.760 19.000 0.006 0.000 0.822 203 A HN 0.580 nan 8.150 nan 0.000 0.447 204 A N -0.796 122.032 122.820 0.012 0.000 1.873 204 A HA -0.165 4.155 4.320 0.000 0.000 0.215 204 A C 2.061 179.658 177.584 0.020 0.000 1.186 204 A CA 1.755 53.802 52.037 0.015 0.000 0.616 204 A CB -0.608 18.399 19.000 0.012 0.000 0.823 204 A HN 0.660 nan 8.150 nan 0.000 0.442 205 E N -0.163 120.048 120.200 0.018 0.000 2.118 205 E HA -0.158 4.192 4.350 0.000 0.000 0.195 205 E C 2.108 178.721 176.600 0.021 0.000 0.992 205 E CA 1.028 57.440 56.400 0.019 0.000 0.804 205 E CB -0.223 29.487 29.700 0.016 0.000 0.741 205 E HN 0.551 nan 8.360 nan 0.000 0.458 206 A N 0.985 123.819 122.820 0.022 0.000 1.873 206 A HA -0.141 4.180 4.320 0.000 0.000 0.215 206 A C 2.196 179.802 177.584 0.036 0.000 1.186 206 A CA 1.060 53.113 52.037 0.026 0.000 0.616 206 A CB -0.689 18.326 19.000 0.025 0.000 0.823 206 A HN 0.288 nan 8.150 nan 0.000 0.442 207 L N -0.149 121.098 121.223 0.041 0.000 2.042 207 L HA -0.233 4.107 4.340 0.000 0.000 0.210 207 L C 2.224 179.130 176.870 0.061 0.000 1.076 207 L CA 1.296 56.172 54.840 0.061 0.000 0.749 207 L CB -0.690 41.402 42.059 0.054 0.000 0.893 207 L HN 0.365 nan 8.230 nan 0.000 0.432 208 N N 0.788 119.515 118.700 0.044 0.000 2.272 208 N HA -0.174 4.566 4.740 0.000 0.000 0.185 208 N C 1.426 176.955 175.510 0.031 0.000 1.014 208 N CA 1.195 54.269 53.050 0.039 0.000 0.870 208 N CB -0.116 38.389 38.487 0.029 0.000 0.975 208 N HN 0.543 nan 8.380 nan 0.000 0.433 209 K N 0.009 120.424 120.400 0.026 0.000 2.404 209 K HA 0.143 4.463 4.320 0.000 0.000 0.194 209 K C 0.204 176.806 176.600 0.003 0.000 1.023 209 K CA -0.163 56.132 56.287 0.013 0.000 1.094 209 K CB 0.471 32.977 32.500 0.010 0.000 0.841 209 K HN -0.053 nan 8.250 nan 0.000 0.523 210 R N 2.142 122.650 120.500 0.014 0.000 2.543 210 R HA 0.082 4.422 4.340 0.000 0.000 0.277 210 R C -0.361 175.886 176.300 -0.088 0.000 1.074 210 R CA -0.173 55.913 56.100 -0.024 0.000 1.076 210 R CB 0.349 30.673 30.300 0.040 0.000 0.993 210 R HN 0.162 nan 8.270 nan 0.000 0.459 211 D N 0.800 121.100 120.400 -0.168 0.000 2.368 211 D HA 0.117 4.757 4.640 0.000 0.000 0.240 211 D C 0.131 176.260 176.300 -0.285 0.000 1.169 211 D CA 0.134 54.027 54.000 -0.179 0.000 0.906 211 D CB 0.629 41.321 40.800 -0.180 0.000 1.187 211 D HN 0.515 nan 8.370 nan 0.000 0.435 212 A N 1.393 124.120 122.820 -0.155 0.000 2.483 212 A HA 0.152 4.472 4.320 0.000 0.000 0.238 212 A C -0.563 176.904 177.584 -0.194 0.000 1.070 212 A CA 0.209 52.192 52.037 -0.089 0.000 0.770 212 A CB -0.168 18.832 19.000 -0.001 0.000 1.008 212 A HN 0.438 nan 8.150 nan 0.000 0.497 213 Y N 0.194 120.531 120.300 0.063 0.000 2.354 213 Y HA 0.186 4.736 4.550 0.000 0.000 0.322 213 Y C 1.265 177.215 175.900 0.084 0.000 1.253 213 Y CA -0.224 57.919 58.100 0.071 0.000 1.272 213 Y CB 0.930 39.437 38.460 0.078 0.000 1.255 213 Y HN 0.753 nan 8.280 nan 0.000 0.500 214 D N 0.189 120.741 120.400 0.253 0.000 2.194 214 D HA -0.019 4.621 4.640 0.000 0.000 0.204 214 D C -0.487 175.946 176.300 0.223 0.000 0.964 214 D CA 1.109 55.227 54.000 0.198 0.000 0.846 214 D CB 0.563 41.464 40.800 0.168 0.000 0.962 214 D HN 0.174 nan 8.370 nan 0.000 0.490 215 V N 0.971 121.025 119.914 0.234 0.000 2.777 215 V HA 0.394 4.514 4.120 0.000 0.000 0.306 215 V C -1.956 174.208 176.094 0.116 0.000 1.112 215 V CA -0.908 61.502 62.300 0.182 0.000 0.917 215 V CB 2.305 34.213 31.823 0.142 0.000 1.018 215 V HN -0.080 nan 8.190 nan 0.000 0.426 216 L N 7.655 128.925 121.223 0.079 0.000 2.333 216 L HA 0.725 5.065 4.340 0.000 0.000 0.280 216 L C -0.864 176.004 176.870 -0.003 0.000 1.004 216 L CA 0.074 54.880 54.840 -0.057 0.000 0.820 216 L CB 1.528 43.556 42.059 -0.052 0.000 1.247 216 L HN 0.635 nan 8.230 nan 0.000 0.416 217 I N 5.670 126.219 120.570 -0.034 0.000 2.336 217 I HA 0.385 4.555 4.170 0.000 0.000 0.292 217 I C -0.642 175.472 176.117 -0.004 0.000 0.991 217 I CA -0.788 60.515 61.300 0.005 0.000 1.227 217 I CB 1.767 39.770 38.000 0.004 0.000 1.366 217 I HN 0.272 nan 8.210 nan 0.000 0.466 218 V N 5.756 125.690 119.914 0.034 0.000 2.311 218 V HA 0.797 4.917 4.120 0.000 0.000 0.275 218 V C 0.399 176.510 176.094 0.028 0.000 1.022 218 V CA -0.420 61.898 62.300 0.030 0.000 0.830 218 V CB 0.524 32.412 31.823 0.109 0.000 1.012 218 V HN 1.062 nan 8.190 nan 0.000 0.452 219 G N 3.811 112.599 108.800 -0.020 0.000 3.055 219 G HA2 0.034 3.994 3.960 0.000 0.000 0.685 219 G HA3 0.034 3.994 3.960 0.000 0.000 0.685 219 G C -0.227 174.631 174.900 -0.069 0.000 1.212 219 G CA -0.312 44.768 45.100 -0.033 0.000 0.822 219 G HN 1.280 nan 8.290 nan 0.000 0.610 220 S N 1.125 116.746 115.700 -0.132 0.000 2.499 220 S HA 0.665 5.135 4.470 0.000 0.000 0.238 220 S C 1.089 175.404 174.600 -0.476 0.000 1.205 220 S CA 0.539 58.568 58.200 -0.286 0.000 1.203 220 S CB 0.821 63.860 63.200 -0.268 0.000 0.954 220 S HN 1.828 nan 8.310 nan 0.000 0.484 221 G N 2.480 111.120 108.800 -0.265 0.000 2.509 221 G HA2 0.497 4.457 3.960 0.000 0.000 0.269 221 G HA3 0.497 4.457 3.960 0.000 0.000 0.269 221 G C -1.311 173.465 174.900 -0.207 0.000 1.416 221 G CA -1.569 43.392 45.100 -0.231 0.000 1.052 221 G HN 0.257 nan 8.290 nan 0.000 0.542 222 P HA -0.126 nan 4.420 nan 0.000 0.216 222 P C 1.857 179.153 177.300 -0.007 0.000 1.150 222 P CA 2.106 65.180 63.100 -0.043 0.000 0.837 222 P CB -0.023 31.689 31.700 0.019 0.000 0.786 223 A N 0.408 123.228 122.820 0.001 0.000 1.873 223 A HA -0.030 4.290 4.320 0.000 0.000 0.215 223 A C 2.642 180.220 177.584 -0.009 0.000 1.186 223 A CA 2.043 54.085 52.037 0.009 0.000 0.616 223 A CB -1.884 17.128 19.000 0.021 0.000 0.823 223 A HN 0.299 nan 8.150 nan 0.000 0.442 224 G N -0.719 108.061 108.800 -0.033 0.000 2.422 224 G HA2 0.072 4.032 3.960 0.000 0.000 0.218 224 G HA3 0.072 4.032 3.960 0.000 0.000 0.218 224 G C 1.687 176.576 174.900 -0.018 0.000 1.140 224 G CA 1.320 46.402 45.100 -0.030 0.000 0.775 224 G HN 0.757 nan 8.290 nan 0.000 0.545 225 A N 1.264 124.056 122.820 -0.047 0.000 1.898 225 A HA 0.303 4.623 4.320 0.000 0.000 0.216 225 A C 2.818 180.442 177.584 0.067 0.000 1.181 225 A CA 2.142 54.202 52.037 0.038 0.000 0.620 225 A CB -0.805 18.203 19.000 0.013 0.000 0.819 225 A HN 0.724 nan 8.150 nan 0.000 0.442 226 A N -0.082 122.768 122.820 0.050 0.000 1.902 226 A HA 0.135 4.455 4.320 0.000 0.000 0.217 226 A C 2.499 180.123 177.584 0.066 0.000 1.181 226 A CA 2.166 54.244 52.037 0.068 0.000 0.623 226 A CB -1.009 18.016 19.000 0.042 0.000 0.818 226 A HN 1.060 nan 8.150 nan 0.000 0.443 227 A N -0.191 122.643 122.820 0.023 0.000 1.902 227 A HA 0.172 4.492 4.320 0.000 0.000 0.217 227 A C 2.504 180.116 177.584 0.046 0.000 1.181 227 A CA 2.052 54.100 52.037 0.020 0.000 0.623 227 A CB -1.000 18.002 19.000 0.003 0.000 0.818 227 A HN 1.052 nan 8.150 nan 0.000 0.443 228 A N -0.515 122.330 122.820 0.042 0.000 1.877 228 A HA -0.023 4.297 4.320 0.000 0.000 0.216 228 A C 2.247 179.825 177.584 -0.010 0.000 1.186 228 A CA 1.846 53.906 52.037 0.039 0.000 0.620 228 A CB -1.002 18.045 19.000 0.079 0.000 0.822 228 A HN 0.383 nan 8.150 nan 0.000 0.443 229 V N -1.561 118.334 119.914 -0.032 0.000 2.255 229 V HA -0.293 3.827 4.120 0.000 0.000 0.247 229 V C 2.382 178.278 176.094 -0.330 0.000 1.051 229 V CA 2.146 64.312 62.300 -0.223 0.000 1.018 229 V CB -1.030 30.607 31.823 -0.311 0.000 0.641 229 V HN 0.646 nan 8.190 nan 0.000 0.445 230 Y N 0.660 120.813 120.300 -0.245 0.000 2.224 230 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 230 Y C 2.854 178.617 175.900 -0.228 0.000 1.146 230 Y CA 1.842 59.806 58.100 -0.227 0.000 1.182 230 Y CB -0.492 37.878 38.460 -0.149 0.000 0.983 230 Y HN 0.181 nan 8.280 nan 0.000 0.524 231 S N -0.525 115.160 115.700 -0.025 0.000 2.355 231 S HA -0.175 4.295 4.470 0.000 0.000 0.222 231 S C 2.308 176.845 174.600 -0.104 0.000 1.031 231 S CA 0.966 59.146 58.200 -0.034 0.000 0.993 231 S CB -0.639 62.579 63.200 0.030 0.000 0.859 231 S HN 0.504 nan 8.310 nan 0.000 0.453 232 A N 1.574 124.305 122.820 -0.149 0.000 2.019 232 A HA -0.058 4.263 4.320 0.000 0.000 0.219 232 A C 2.049 179.454 177.584 -0.299 0.000 1.164 232 A CA 1.100 53.044 52.037 -0.155 0.000 0.644 232 A CB -0.398 18.543 19.000 -0.099 0.000 0.805 232 A HN 0.388 nan 8.150 nan 0.000 0.449 233 R N -0.569 119.621 120.500 -0.516 0.000 2.237 233 R HA -0.013 4.327 4.340 0.000 0.000 0.219 233 R C 1.096 177.207 176.300 -0.314 0.000 1.080 233 R CA 0.867 56.664 56.100 -0.505 0.000 0.995 233 R CB 0.014 29.934 30.300 -0.633 0.000 0.875 233 R HN 0.210 nan 8.270 nan 0.000 0.462 234 K N -0.520 119.695 120.400 -0.308 0.000 2.444 234 K HA 0.094 4.415 4.320 0.000 0.000 0.193 234 K C 0.892 177.414 176.600 -0.130 0.000 1.024 234 K CA 0.702 56.782 56.287 -0.345 0.000 1.077 234 K CB 0.746 32.867 32.500 -0.632 0.000 0.833 234 K HN 0.359 nan 8.250 nan 0.000 0.517 235 G N 2.634 111.390 108.800 -0.073 0.000 2.153 235 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 235 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 235 G C 0.328 175.266 174.900 0.062 0.000 0.994 235 G CA 0.702 45.809 45.100 0.011 0.000 0.698 235 G HN 0.470 nan 8.290 nan 0.000 0.521 236 I N -2.811 117.809 120.570 0.084 0.000 2.797 236 I HA 0.697 4.867 4.170 0.000 0.000 0.310 236 I C 0.770 176.962 176.117 0.124 0.000 0.990 236 I CA -1.467 59.911 61.300 0.130 0.000 1.228 236 I CB 0.903 39.019 38.000 0.193 0.000 1.406 236 I HN 0.043 nan 8.210 nan 0.000 0.534 237 R N 2.516 123.098 120.500 0.138 0.000 2.343 237 R HA 0.250 4.591 4.340 0.000 0.000 0.326 237 R C -1.036 175.431 176.300 0.278 0.000 1.055 237 R CA 0.070 56.274 56.100 0.172 0.000 0.961 237 R CB 0.134 30.500 30.300 0.110 0.000 0.978 237 R HN 0.810 nan 8.270 nan 0.000 0.443 238 T N 3.091 117.798 114.554 0.256 0.000 2.779 238 T HA 0.469 4.819 4.350 0.000 0.000 0.280 238 T C -0.150 174.621 174.700 0.119 0.000 0.987 238 T CA -0.636 61.577 62.100 0.188 0.000 0.966 238 T CB 1.825 70.754 68.868 0.102 0.000 0.933 238 T HN 0.702 nan 8.240 nan 0.000 0.442 239 G N 1.906 110.605 108.800 -0.169 0.000 2.415 239 G HA2 0.629 4.589 3.960 0.000 0.000 0.327 239 G HA3 0.629 4.589 3.960 0.000 0.000 0.327 239 G C -1.475 173.279 174.900 -0.243 0.000 1.182 239 G CA -0.556 44.241 45.100 -0.504 0.000 0.924 239 G HN 0.619 nan 8.290 nan 0.000 0.470 240 L N 3.338 124.483 121.223 -0.129 0.000 2.377 240 L HA 0.734 5.074 4.340 0.000 0.000 0.270 240 L C -0.058 176.793 176.870 -0.031 0.000 0.991 240 L CA -0.921 53.895 54.840 -0.040 0.000 0.851 240 L CB 1.375 43.468 42.059 0.057 0.000 1.218 240 L HN 0.689 nan 8.230 nan 0.000 0.420 241 M N 3.243 122.810 119.600 -0.055 0.000 2.508 241 M HA 1.045 5.525 4.480 0.000 0.000 0.327 241 M C -0.110 176.168 176.300 -0.037 0.000 1.160 241 M CA -0.243 55.031 55.300 -0.044 0.000 0.980 241 M CB 2.095 34.651 32.600 -0.073 0.000 1.693 241 M HN 0.581 nan 8.290 nan 0.000 0.452 242 G N 1.348 110.131 108.800 -0.028 0.000 2.559 242 G HA2 0.343 4.303 3.960 0.000 0.000 0.291 242 G HA3 0.343 4.303 3.960 0.000 0.000 0.291 242 G C -0.835 174.044 174.900 -0.036 0.000 1.424 242 G CA -0.615 44.460 45.100 -0.042 0.000 0.786 242 G HN 0.834 nan 8.290 nan 0.000 0.485 243 E N -0.636 119.535 120.200 -0.048 0.000 2.033 243 E HA 0.091 4.441 4.350 0.000 0.000 0.189 243 E C 0.942 177.536 176.600 -0.011 0.000 0.979 243 E CA 0.638 57.013 56.400 -0.042 0.000 0.802 243 E CB 0.334 30.000 29.700 -0.056 0.000 0.763 243 E HN 0.305 nan 8.360 nan 0.000 0.449 244 R N 0.148 120.647 120.500 -0.002 0.000 2.508 244 R HA 0.142 4.482 4.340 0.000 0.000 0.283 244 R C -1.572 174.759 176.300 0.052 0.000 1.120 244 R CA -0.530 55.592 56.100 0.036 0.000 0.958 244 R CB 0.762 31.072 30.300 0.016 0.000 1.215 244 R HN -0.048 nan 8.270 nan 0.000 0.427 245 F N 3.618 123.559 119.950 -0.015 0.000 2.602 245 F HA 0.212 4.739 4.527 0.000 0.000 0.385 245 F C 1.271 177.065 175.800 -0.009 0.000 1.063 245 F CA 2.630 60.625 58.000 -0.009 0.000 1.233 245 F CB 0.919 39.915 39.000 -0.006 0.000 1.067 245 F HN 0.870 nan 8.300 nan 0.000 0.564 246 G N 2.692 111.198 108.800 -0.490 0.000 2.278 246 G HA2 0.059 4.019 3.960 0.000 0.000 0.210 246 G HA3 0.059 4.019 3.960 0.000 0.000 0.210 246 G C 0.952 175.750 174.900 -0.171 0.000 1.000 246 G CA 0.235 45.203 45.100 -0.219 0.000 0.635 246 G HN 1.914 nan 8.290 nan 0.000 0.495 247 G N 0.212 108.922 108.800 -0.149 0.000 2.574 247 G HA2 -0.255 3.705 3.960 0.000 0.000 0.282 247 G HA3 -0.255 3.705 3.960 0.000 0.000 0.282 247 G C 0.957 175.825 174.900 -0.054 0.000 1.257 247 G CA 1.157 46.206 45.100 -0.085 0.000 0.956 247 G HN 1.005 nan 8.290 nan 0.000 0.560 248 Q N -0.423 119.355 119.800 -0.037 0.000 2.291 248 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 248 Q C 3.070 179.020 176.000 -0.084 0.000 0.976 248 Q CA 1.525 57.284 55.803 -0.072 0.000 0.875 248 Q CB -0.447 28.224 28.738 -0.112 0.000 0.927 248 Q HN 0.521 nan 8.270 nan 0.000 0.450 249 V N 1.251 121.126 119.914 -0.065 0.000 2.332 249 V HA -0.268 3.852 4.120 0.000 0.000 0.248 249 V C 2.338 178.405 176.094 -0.046 0.000 1.055 249 V CA 1.499 63.764 62.300 -0.058 0.000 1.038 249 V CB -0.683 31.104 31.823 -0.061 0.000 0.651 249 V HN 0.244 nan 8.190 nan 0.000 0.450 250 L N 0.545 121.748 121.223 -0.034 0.000 2.043 250 L HA -0.221 4.119 4.340 0.000 0.000 0.212 250 L C 1.772 178.629 176.870 -0.022 0.000 1.075 250 L CA 2.183 57.015 54.840 -0.013 0.000 0.752 250 L CB -0.748 41.315 42.059 0.007 0.000 0.891 250 L HN 0.354 nan 8.230 nan 0.000 0.432 251 D N -1.431 118.946 120.400 -0.038 0.000 2.339 251 D HA 0.047 4.687 4.640 0.000 0.000 0.217 251 D C 0.345 176.617 176.300 -0.046 0.000 1.050 251 D CA 0.224 54.200 54.000 -0.041 0.000 0.856 251 D CB -0.118 40.651 40.800 -0.051 0.000 0.922 251 D HN 0.292 nan 8.370 nan 0.000 0.518 252 T N 0.470 114.994 114.554 -0.051 0.000 2.851 252 T HA 0.088 4.438 4.350 0.000 0.000 0.298 252 T C 1.490 176.176 174.700 -0.024 0.000 0.977 252 T CA -0.288 61.784 62.100 -0.047 0.000 1.126 252 T CB 2.472 71.306 68.868 -0.056 0.000 0.916 252 T HN -0.151 nan 8.240 nan 0.000 0.529 253 V N 1.905 121.810 119.914 -0.014 0.000 2.446 253 V HA 0.101 4.221 4.120 0.000 0.000 0.244 253 V C 0.390 176.484 176.094 0.001 0.000 1.039 253 V CA 1.383 63.680 62.300 -0.005 0.000 1.045 253 V CB 0.128 31.952 31.823 0.001 0.000 0.681 253 V HN 0.930 nan 8.190 nan 0.000 0.459 254 D N -0.705 119.699 120.400 0.007 0.000 2.757 254 D HA 0.473 5.113 4.640 0.000 0.000 0.249 254 D C -1.001 175.315 176.300 0.026 0.000 1.168 254 D CA -0.341 53.668 54.000 0.016 0.000 0.870 254 D CB 1.325 42.137 40.800 0.019 0.000 1.411 254 D HN 0.302 nan 8.370 nan 0.000 0.525 255 I N 3.330 123.919 120.570 0.033 0.000 2.447 255 I HA 0.301 4.471 4.170 0.000 0.000 0.287 255 I C 0.260 176.421 176.117 0.072 0.000 1.023 255 I CA -0.451 60.882 61.300 0.055 0.000 1.083 255 I CB 2.116 40.147 38.000 0.051 0.000 1.245 255 I HN 0.447 nan 8.210 nan 0.000 0.434 256 E N 3.745 123.993 120.200 0.080 0.000 2.660 256 E HA 0.066 4.416 4.350 0.000 0.000 0.216 256 E C 0.004 176.652 176.600 0.080 0.000 0.986 256 E CA 0.054 56.499 56.400 0.075 0.000 1.037 256 E CB 0.361 30.096 29.700 0.058 0.000 1.041 256 E HN 0.665 nan 8.360 nan 0.000 0.480 257 N N -0.318 118.444 118.700 0.103 0.000 2.241 257 N HA -0.047 4.693 4.740 0.000 0.000 0.238 257 N C -0.735 174.834 175.510 0.099 0.000 1.244 257 N CA -0.435 52.665 53.050 0.082 0.000 0.880 257 N CB -0.503 38.028 38.487 0.073 0.000 1.179 257 N HN 0.041 nan 8.380 nan 0.000 0.513 258 Y N 2.541 122.863 120.300 0.036 0.000 2.600 258 Y HA 0.289 4.839 4.550 0.000 0.000 0.351 258 Y C 0.285 176.206 175.900 0.035 0.000 1.042 258 Y CA -1.097 57.026 58.100 0.039 0.000 1.333 258 Y CB 0.242 38.727 38.460 0.042 0.000 1.172 258 Y HN -0.039 nan 8.280 nan 0.000 0.517 259 I N 6.508 126.878 120.570 -0.333 0.000 3.015 259 I HA -0.231 3.939 4.170 0.000 0.000 0.309 259 I C 1.168 177.205 176.117 -0.134 0.000 1.229 259 I CA 1.788 62.965 61.300 -0.205 0.000 1.430 259 I CB -0.686 37.187 38.000 -0.213 0.000 1.347 259 I HN 0.973 nan 8.210 nan 0.000 0.544 260 S N 3.394 119.076 115.700 -0.030 0.000 2.089 260 S HA -0.118 4.352 4.470 0.000 0.000 0.251 260 S C -0.165 174.472 174.600 0.062 0.000 1.211 260 S CA 0.346 58.556 58.200 0.016 0.000 1.307 260 S CB -1.574 61.639 63.200 0.021 0.000 1.617 260 S HN 0.367 nan 8.310 nan 0.000 0.596 261 V N 3.014 122.987 119.914 0.099 0.000 2.304 261 V HA 0.444 4.565 4.120 0.000 0.000 0.278 261 V C -1.194 174.954 176.094 0.089 0.000 1.018 261 V CA -1.141 61.229 62.300 0.116 0.000 0.814 261 V CB 1.117 33.054 31.823 0.190 0.000 1.021 261 V HN 0.146 nan 8.190 nan 0.000 0.440 262 P HA -0.088 nan 4.420 nan 0.000 0.218 262 P C 0.254 177.584 177.300 0.050 0.000 1.148 262 P CA 1.162 64.290 63.100 0.046 0.000 0.822 262 P CB 0.276 31.995 31.700 0.032 0.000 0.784 263 K N -1.837 118.593 120.400 0.051 0.000 2.579 263 K HA 0.413 4.733 4.320 0.000 0.000 0.257 263 K C -1.357 175.267 176.600 0.040 0.000 0.950 263 K CA -0.368 55.946 56.287 0.045 0.000 0.862 263 K CB 1.512 34.031 32.500 0.032 0.000 1.317 263 K HN -0.247 nan 8.250 nan 0.000 0.436 264 T N 1.641 116.218 114.554 0.039 0.000 2.681 264 T HA 0.532 4.882 4.350 0.000 0.000 0.296 264 T C -1.610 173.098 174.700 0.013 0.000 1.157 264 T CA -0.475 61.639 62.100 0.023 0.000 1.025 264 T CB 1.461 70.341 68.868 0.020 0.000 1.441 264 T HN 0.509 nan 8.240 nan 0.000 0.504 265 E N -0.300 119.901 120.200 0.002 0.000 2.221 265 E HA 0.576 4.926 4.350 0.000 0.000 0.268 265 E C 1.116 177.708 176.600 -0.013 0.000 0.933 265 E CA -0.172 56.227 56.400 -0.003 0.000 0.809 265 E CB 1.105 30.804 29.700 -0.002 0.000 1.190 265 E HN 0.726 nan 8.360 nan 0.000 0.406 266 G N 0.862 109.653 108.800 -0.015 0.000 2.469 266 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 266 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 266 G C 0.970 175.861 174.900 -0.015 0.000 1.150 266 G CA 0.741 45.827 45.100 -0.023 0.000 0.763 266 G HN 0.408 nan 8.290 nan 0.000 0.561 267 Q N -0.189 119.606 119.800 -0.007 0.000 2.119 267 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 267 Q C 2.467 178.469 176.000 0.003 0.000 0.972 267 Q CA 1.160 56.965 55.803 0.002 0.000 0.847 267 Q CB -0.130 28.608 28.738 0.001 0.000 0.903 267 Q HN 0.494 nan 8.270 nan 0.000 0.433 268 K N 0.577 120.974 120.400 -0.005 0.000 2.103 268 K HA -0.124 4.196 4.320 0.000 0.000 0.204 268 K C 2.056 178.648 176.600 -0.013 0.000 1.052 268 K CA 0.423 56.706 56.287 -0.006 0.000 0.945 268 K CB 0.027 32.522 32.500 -0.007 0.000 0.722 268 K HN 0.038 nan 8.250 nan 0.000 0.443 269 L N 0.985 122.188 121.223 -0.033 0.000 2.056 269 L HA -0.051 4.289 4.340 0.000 0.000 0.207 269 L C 2.113 178.964 176.870 -0.030 0.000 1.078 269 L CA 1.968 56.762 54.840 -0.078 0.000 0.749 269 L CB -0.742 41.225 42.059 -0.154 0.000 0.901 269 L HN 0.173 nan 8.230 nan 0.000 0.433 270 A N -0.527 122.299 122.820 0.010 0.000 1.902 270 A HA -0.091 4.229 4.320 0.000 0.000 0.217 270 A C 2.345 180.023 177.584 0.157 0.000 1.181 270 A CA 1.590 53.688 52.037 0.102 0.000 0.623 270 A CB -1.576 17.483 19.000 0.099 0.000 0.818 270 A HN 0.523 nan 8.150 nan 0.000 0.443 271 G N -0.651 108.191 108.800 0.070 0.000 2.422 271 G HA2 0.018 3.978 3.960 0.000 0.000 0.218 271 G HA3 0.018 3.978 3.960 0.000 0.000 0.218 271 G C 1.700 176.619 174.900 0.032 0.000 1.146 271 G CA 1.390 46.510 45.100 0.033 0.000 0.769 271 G HN 0.797 nan 8.290 nan 0.000 0.547 272 A N 0.517 123.358 122.820 0.035 0.000 1.930 272 A HA 0.157 4.477 4.320 0.000 0.000 0.217 272 A C 2.413 180.061 177.584 0.106 0.000 1.175 272 A CA 1.068 53.127 52.037 0.036 0.000 0.627 272 A CB -0.352 18.652 19.000 0.008 0.000 0.815 272 A HN 0.347 nan 8.150 nan 0.000 0.443 273 L N -0.765 120.551 121.223 0.154 0.000 2.046 273 L HA -0.206 4.135 4.340 0.000 0.000 0.208 273 L C 2.604 179.673 176.870 0.331 0.000 1.077 273 L CA 1.807 56.811 54.840 0.273 0.000 0.747 273 L CB -0.365 41.867 42.059 0.289 0.000 0.896 273 L HN 0.338 nan 8.230 nan 0.000 0.432 274 K N 0.707 121.224 120.400 0.194 0.000 2.057 274 K HA -0.112 4.208 4.320 0.000 0.000 0.207 274 K C 2.006 178.551 176.600 -0.091 0.000 1.049 274 K CA 1.621 57.761 56.287 -0.245 0.000 0.931 274 K CB -0.374 31.833 32.500 -0.488 0.000 0.714 274 K HN 0.208 nan 8.250 nan 0.000 0.440 275 A N -0.538 122.275 122.820 -0.011 0.000 1.930 275 A HA -0.180 4.140 4.320 0.000 0.000 0.217 275 A C 2.178 179.812 177.584 0.083 0.000 1.175 275 A CA 1.816 53.852 52.037 -0.001 0.000 0.627 275 A CB -0.864 18.127 19.000 -0.015 0.000 0.815 275 A HN 0.639 nan 8.150 nan 0.000 0.443 276 H N -1.113 117.986 119.070 0.049 0.000 2.357 276 H HA -0.061 4.495 4.556 0.000 0.000 0.301 276 H C 1.999 177.429 175.328 0.171 0.000 1.082 276 H CA 1.214 57.326 56.048 0.107 0.000 1.342 276 H CB 0.219 30.074 29.762 0.154 0.000 1.389 276 H HN 0.249 nan 8.280 nan 0.000 0.511 277 V N 0.009 120.086 119.914 0.273 0.000 2.358 277 V HA -0.213 3.907 4.120 0.000 0.000 0.246 277 V C 2.161 178.351 176.094 0.160 0.000 1.047 277 V CA 1.915 64.347 62.300 0.220 0.000 1.035 277 V CB -0.264 31.684 31.823 0.208 0.000 0.658 277 V HN 0.405 nan 8.190 nan 0.000 0.452 278 S N -0.378 115.355 115.700 0.055 0.000 2.547 278 S HA -0.151 4.319 4.470 0.000 0.000 0.235 278 S C 1.534 176.107 174.600 -0.045 0.000 0.980 278 S CA 0.984 59.181 58.200 -0.004 0.000 0.941 278 S CB -0.350 62.817 63.200 -0.054 0.000 0.763 278 S HN 0.632 nan 8.310 nan 0.000 0.532 279 D N -0.039 120.306 120.400 -0.091 0.000 2.363 279 D HA 0.079 4.719 4.640 0.000 0.000 0.226 279 D C -0.134 175.798 176.300 -0.612 0.000 1.020 279 D CA 0.485 54.275 54.000 -0.351 0.000 0.892 279 D CB 0.222 40.757 40.800 -0.442 0.000 0.900 279 D HN 0.387 nan 8.370 nan 0.000 0.531 280 Y N -0.995 119.323 120.300 0.031 0.000 2.698 280 Y HA 0.296 4.846 4.550 0.000 0.000 0.332 280 Y C -0.170 175.742 175.900 0.021 0.000 1.119 280 Y CA -1.440 56.671 58.100 0.018 0.000 1.109 280 Y CB 0.848 39.313 38.460 0.007 0.000 1.308 280 Y HN -0.384 nan 8.280 nan 0.000 0.499 281 D N 1.342 121.870 120.400 0.214 0.000 2.517 281 D HA 0.352 4.992 4.640 0.000 0.000 0.220 281 D C -1.458 174.922 176.300 0.134 0.000 1.158 281 D CA 0.271 54.350 54.000 0.131 0.000 0.992 281 D CB -0.023 40.840 40.800 0.105 0.000 1.058 281 D HN 0.238 nan 8.370 nan 0.000 0.516 282 V N 3.034 123.023 119.914 0.126 0.000 2.540 282 V HA 0.206 4.326 4.120 0.000 0.000 0.302 282 V C 0.062 176.218 176.094 0.104 0.000 1.035 282 V CA -1.071 61.300 62.300 0.117 0.000 0.873 282 V CB 1.938 33.829 31.823 0.113 0.000 0.992 282 V HN 0.318 nan 8.190 nan 0.000 0.428 283 D N 4.000 124.475 120.400 0.125 0.000 2.402 283 D HA 0.178 4.818 4.640 0.000 0.000 0.235 283 D C -0.363 175.975 176.300 0.062 0.000 1.226 283 D CA 0.128 54.203 54.000 0.124 0.000 0.918 283 D CB 1.142 42.094 40.800 0.254 0.000 1.043 283 D HN 0.245 nan 8.370 nan 0.000 0.506 284 V N 5.979 125.926 119.914 0.055 0.000 2.406 284 V HA 0.276 4.396 4.120 0.000 0.000 0.272 284 V C 0.745 176.865 176.094 0.043 0.000 1.043 284 V CA -0.523 61.809 62.300 0.054 0.000 0.915 284 V CB 1.022 32.872 31.823 0.045 0.000 0.988 284 V HN 0.371 nan 8.190 nan 0.000 0.466 285 I N 4.649 125.239 120.570 0.034 0.000 2.355 285 I HA 0.430 4.600 4.170 0.000 0.000 0.288 285 I C -0.071 176.064 176.117 0.030 0.000 0.999 285 I CA -0.179 61.135 61.300 0.024 0.000 1.163 285 I CB 1.403 39.404 38.000 0.002 0.000 1.316 285 I HN 0.543 nan 8.210 nan 0.000 0.454 286 D N 3.232 123.650 120.400 0.030 0.000 2.384 286 D HA 0.336 4.977 4.640 0.000 0.000 0.250 286 D C 0.221 176.525 176.300 0.007 0.000 1.029 286 D CA -0.117 53.903 54.000 0.034 0.000 0.990 286 D CB 2.018 42.846 40.800 0.046 0.000 1.175 286 D HN 0.527 nan 8.370 nan 0.000 0.532 287 S N 0.072 115.771 115.700 -0.001 0.000 3.635 287 S HA -0.161 4.309 4.470 0.000 0.000 0.328 287 S C -0.259 174.320 174.600 -0.034 0.000 1.135 287 S CA 0.510 58.699 58.200 -0.018 0.000 0.942 287 S CB -0.816 62.376 63.200 -0.013 0.000 0.930 287 S HN 0.406 nan 8.310 nan 0.000 0.512 288 Q N 0.157 119.929 119.800 -0.046 0.000 2.394 288 Q HA 0.669 5.009 4.340 0.000 0.000 0.273 288 Q C -0.647 175.286 176.000 -0.111 0.000 1.089 288 Q CA -0.408 55.353 55.803 -0.069 0.000 0.812 288 Q CB 2.286 30.989 28.738 -0.058 0.000 1.353 288 Q HN 0.241 nan 8.270 nan 0.000 0.438 289 S N 0.701 116.314 115.700 -0.145 0.000 2.478 289 S HA 0.664 5.134 4.470 0.000 0.000 0.312 289 S C -0.532 173.875 174.600 -0.321 0.000 1.094 289 S CA -0.633 57.431 58.200 -0.227 0.000 1.081 289 S CB 1.482 64.563 63.200 -0.198 0.000 1.007 289 S HN 0.645 nan 8.310 nan 0.000 0.475 290 A N 2.173 124.677 122.820 -0.527 0.000 2.450 290 A HA 0.486 4.806 4.320 0.000 0.000 0.255 290 A C 1.076 178.165 177.584 -0.824 0.000 1.096 290 A CA -0.285 51.332 52.037 -0.701 0.000 0.778 290 A CB 0.093 18.447 19.000 -1.076 0.000 1.031 290 A HN 0.934 nan 8.150 nan 0.000 0.494 291 S N 0.893 116.373 115.700 -0.366 0.000 2.559 291 S HA 0.322 4.792 4.470 0.000 0.000 0.226 291 S C 0.242 174.970 174.600 0.213 0.000 1.030 291 S CA 0.091 58.225 58.200 -0.110 0.000 0.956 291 S CB 0.032 63.200 63.200 -0.054 0.000 0.900 291 S HN 0.773 nan 8.310 nan 0.000 0.510 292 K N 0.361 120.934 120.400 0.289 0.000 2.557 292 K HA 0.514 4.834 4.320 0.000 0.000 0.261 292 K C -2.467 174.354 176.600 0.368 0.000 0.932 292 K CA -0.818 55.679 56.287 0.350 0.000 0.829 292 K CB 1.893 34.482 32.500 0.148 0.000 1.358 292 K HN 0.156 nan 8.250 nan 0.000 0.430 293 L N 4.216 125.586 121.223 0.244 0.000 2.305 293 L HA 0.534 4.874 4.340 0.000 0.000 0.284 293 L C -1.630 175.277 176.870 0.062 0.000 1.013 293 L CA -0.370 54.556 54.840 0.145 0.000 0.819 293 L CB 1.811 43.857 42.059 -0.022 0.000 1.227 293 L HN 0.350 nan 8.230 nan 0.000 0.417 294 V N 7.092 127.058 119.914 0.087 0.000 2.313 294 V HA 0.446 4.566 4.120 0.000 0.000 0.278 294 V C -2.103 174.061 176.094 0.118 0.000 1.017 294 V CA -1.483 60.861 62.300 0.072 0.000 0.823 294 V CB 1.021 32.885 31.823 0.067 0.000 1.010 294 V HN 0.730 nan 8.190 nan 0.000 0.443 295 P HA 0.190 nan 4.420 nan 0.000 0.268 295 P C 0.027 177.424 177.300 0.161 0.000 1.205 295 P CA 0.069 63.316 63.100 0.246 0.000 0.771 295 P CB 0.591 32.359 31.700 0.113 0.000 0.858 296 A N 3.161 126.034 122.820 0.089 0.000 2.565 296 A HA 0.248 4.568 4.320 0.000 0.000 0.237 296 A C 1.521 179.082 177.584 -0.038 0.000 1.053 296 A CA 0.611 52.569 52.037 -0.132 0.000 0.755 296 A CB -0.498 18.236 19.000 -0.444 0.000 0.980 296 A HN 0.619 nan 8.150 nan 0.000 0.506 297 A N 1.992 124.795 122.820 -0.029 0.000 2.167 297 A HA 0.381 4.701 4.320 0.000 0.000 0.214 297 A C 1.168 178.743 177.584 -0.014 0.000 1.151 297 A CA 1.643 53.673 52.037 -0.012 0.000 0.735 297 A CB -0.168 18.827 19.000 -0.008 0.000 0.802 297 A HN 1.183 nan 8.150 nan 0.000 0.467 298 T N -1.334 113.204 114.554 -0.026 0.000 2.868 298 T HA 0.353 4.704 4.350 0.000 0.000 0.306 298 T C -1.199 173.493 174.700 -0.013 0.000 1.224 298 T CA -0.623 61.468 62.100 -0.015 0.000 1.012 298 T CB 1.370 70.228 68.868 -0.016 0.000 1.221 298 T HN 0.343 nan 8.240 nan 0.000 0.499 299 E N 0.873 121.077 120.200 0.007 0.000 2.376 299 E HA 0.392 4.742 4.350 0.000 0.000 0.266 299 E C 1.176 177.775 176.600 -0.003 0.000 1.009 299 E CA 1.229 57.646 56.400 0.029 0.000 0.902 299 E CB -0.048 29.667 29.700 0.024 0.000 0.972 299 E HN 1.068 nan 8.360 nan 0.000 0.439 300 G N 2.777 111.583 108.800 0.010 0.000 2.179 300 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 300 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 300 G C 0.508 175.395 174.900 -0.021 0.000 0.977 300 G CA 0.108 45.194 45.100 -0.024 0.000 0.641 300 G HN 0.865 nan 8.290 nan 0.000 0.533 301 G N -0.816 107.959 108.800 -0.041 0.000 2.504 301 G HA2 0.647 4.607 3.960 0.000 0.000 0.257 301 G HA3 0.647 4.607 3.960 0.000 0.000 0.257 301 G C -0.054 174.788 174.900 -0.097 0.000 1.451 301 G CA -0.636 44.426 45.100 -0.063 0.000 1.059 301 G HN 0.752 nan 8.290 nan 0.000 0.550 302 L N 0.016 121.176 121.223 -0.106 0.000 2.362 302 L HA 0.385 4.725 4.340 0.000 0.000 0.275 302 L C -0.475 176.320 176.870 -0.125 0.000 0.998 302 L CA -1.006 53.782 54.840 -0.086 0.000 0.820 302 L CB 2.042 44.104 42.059 0.005 0.000 1.270 302 L HN 0.443 nan 8.230 nan 0.000 0.415 303 H N 2.164 121.276 119.070 0.070 0.000 2.505 303 H HA 0.393 4.949 4.556 0.000 0.000 0.351 303 H C -0.781 174.589 175.328 0.071 0.000 1.151 303 H CA -0.258 55.823 56.048 0.055 0.000 1.339 303 H CB 1.586 31.376 29.762 0.047 0.000 1.483 303 H HN 0.520 nan 8.280 nan 0.000 0.558 304 Q N 1.522 121.440 119.800 0.196 0.000 2.365 304 Q HA 0.448 4.788 4.340 0.000 0.000 0.269 304 Q C -0.595 175.492 176.000 0.145 0.000 1.061 304 Q CA -0.783 55.106 55.803 0.143 0.000 0.816 304 Q CB 2.635 31.434 28.738 0.101 0.000 1.325 304 Q HN 0.382 nan 8.270 nan 0.000 0.446 305 I N 2.459 123.108 120.570 0.130 0.000 2.382 305 I HA 0.268 4.438 4.170 0.000 0.000 0.286 305 I C -0.094 176.067 176.117 0.074 0.000 1.002 305 I CA -0.374 61.001 61.300 0.126 0.000 1.135 305 I CB 1.509 39.571 38.000 0.104 0.000 1.288 305 I HN 0.637 nan 8.210 nan 0.000 0.448 306 E N 4.020 124.262 120.200 0.070 0.000 2.313 306 E HA 0.396 4.746 4.350 0.000 0.000 0.272 306 E C 0.083 176.668 176.600 -0.024 0.000 1.038 306 E CA -0.400 56.018 56.400 0.031 0.000 0.863 306 E CB 1.607 31.333 29.700 0.042 0.000 1.060 306 E HN 0.622 nan 8.360 nan 0.000 0.402 307 T N -1.761 112.772 114.554 -0.035 0.000 2.950 307 T HA 0.496 4.846 4.350 0.000 0.000 0.288 307 T C 0.995 175.656 174.700 -0.064 0.000 1.035 307 T CA -0.362 61.691 62.100 -0.079 0.000 1.028 307 T CB 1.700 70.529 68.868 -0.066 0.000 1.109 307 T HN 0.410 nan 8.240 nan 0.000 0.514 308 A N 1.443 124.210 122.820 -0.088 0.000 1.940 308 A HA -0.052 4.269 4.320 0.000 0.000 0.219 308 A C 2.468 180.027 177.584 -0.042 0.000 1.176 308 A CA 2.185 54.183 52.037 -0.066 0.000 0.631 308 A CB -1.488 17.462 19.000 -0.083 0.000 0.814 308 A HN 1.328 nan 8.150 nan 0.000 0.446 309 S N -1.797 113.879 115.700 -0.041 0.000 2.547 309 S HA 0.294 4.764 4.470 0.000 0.000 0.235 309 S C 1.474 176.069 174.600 -0.008 0.000 0.980 309 S CA 1.253 59.439 58.200 -0.023 0.000 0.941 309 S CB -0.479 62.707 63.200 -0.022 0.000 0.763 309 S HN 1.993 nan 8.310 nan 0.000 0.532 310 G N 0.102 108.898 108.800 -0.007 0.000 2.176 310 G HA2 -0.039 3.921 3.960 0.000 0.000 0.232 310 G HA3 -0.039 3.921 3.960 0.000 0.000 0.232 310 G C 0.234 175.141 174.900 0.012 0.000 0.986 310 G CA -0.059 45.045 45.100 0.006 0.000 0.643 310 G HN 1.215 nan 8.290 nan 0.000 0.522 311 A N -0.681 122.144 122.820 0.009 0.000 2.257 311 A HA 0.835 5.155 4.320 0.000 0.000 0.289 311 A C 0.054 177.653 177.584 0.025 0.000 1.095 311 A CA 0.183 52.232 52.037 0.019 0.000 0.836 311 A CB 1.468 20.480 19.000 0.020 0.000 1.111 311 A HN 1.193 nan 8.150 nan 0.000 0.497 312 V N 1.472 121.409 119.914 0.039 0.000 2.482 312 V HA 0.328 4.448 4.120 0.000 0.000 0.295 312 V C -0.445 175.692 176.094 0.072 0.000 1.026 312 V CA -0.133 62.197 62.300 0.050 0.000 0.856 312 V CB 1.051 32.903 31.823 0.048 0.000 1.001 312 V HN 0.732 nan 8.190 nan 0.000 0.424 313 L N 5.698 126.974 121.223 0.088 0.000 2.360 313 L HA 0.730 5.070 4.340 0.000 0.000 0.271 313 L C -0.012 176.950 176.870 0.153 0.000 1.057 313 L CA -0.620 54.304 54.840 0.140 0.000 0.803 313 L CB 1.607 43.745 42.059 0.132 0.000 1.207 313 L HN 0.593 nan 8.230 nan 0.000 0.445 314 K N 1.657 122.174 120.400 0.196 0.000 2.435 314 K HA 0.956 5.276 4.320 0.000 0.000 0.251 314 K C -1.537 175.202 176.600 0.231 0.000 0.954 314 K CA -0.756 55.634 56.287 0.172 0.000 0.820 314 K CB 2.827 35.392 32.500 0.108 0.000 1.292 314 K HN 0.629 nan 8.250 nan 0.000 0.436 315 A N 1.387 124.332 122.820 0.209 0.000 2.608 315 A HA 0.465 4.785 4.320 0.000 0.000 0.292 315 A C -0.027 177.679 177.584 0.202 0.000 1.066 315 A CA -0.845 51.334 52.037 0.236 0.000 0.676 315 A CB 1.425 20.590 19.000 0.275 0.000 1.277 315 A HN 0.725 nan 8.150 nan 0.000 0.413 316 R N 0.191 120.810 120.500 0.198 0.000 2.153 316 R HA 0.082 4.422 4.340 0.000 0.000 0.218 316 R C 0.496 176.990 176.300 0.323 0.000 1.072 316 R CA 1.505 57.721 56.100 0.193 0.000 0.990 316 R CB -0.022 30.381 30.300 0.170 0.000 0.889 316 R HN 0.851 nan 8.270 nan 0.000 0.452 317 S N -0.565 115.338 115.700 0.337 0.000 2.579 317 S HA 0.565 5.035 4.470 0.000 0.000 0.272 317 S C -0.876 173.890 174.600 0.275 0.000 1.141 317 S CA -1.056 57.363 58.200 0.365 0.000 0.843 317 S CB 2.283 65.714 63.200 0.386 0.000 1.122 317 S HN -0.105 nan 8.310 nan 0.000 0.468 318 I N 1.670 122.366 120.570 0.210 0.000 2.582 318 I HA 0.488 4.658 4.170 0.000 0.000 0.292 318 I C -1.023 175.191 176.117 0.162 0.000 1.066 318 I CA -0.899 60.475 61.300 0.123 0.000 1.053 318 I CB 1.851 39.841 38.000 -0.016 0.000 1.241 318 I HN 0.776 nan 8.210 nan 0.000 0.421 319 I N 6.004 126.652 120.570 0.130 0.000 2.411 319 I HA 0.336 4.506 4.170 0.000 0.000 0.284 319 I C -0.357 175.814 176.117 0.091 0.000 1.012 319 I CA -0.656 60.721 61.300 0.128 0.000 1.119 319 I CB 1.850 39.906 38.000 0.094 0.000 1.261 319 I HN 0.211 nan 8.210 nan 0.000 0.448 320 I N 5.720 126.338 120.570 0.079 0.000 2.352 320 I HA 0.320 4.490 4.170 0.000 0.000 0.290 320 I C 0.771 176.937 176.117 0.082 0.000 1.036 320 I CA -0.002 61.357 61.300 0.098 0.000 1.336 320 I CB 1.067 39.093 38.000 0.043 0.000 1.407 320 I HN 0.665 nan 8.210 nan 0.000 0.497 321 A N 4.023 126.899 122.820 0.093 0.000 3.292 321 A HA 0.296 4.616 4.320 0.000 0.000 0.231 321 A C 0.845 178.470 177.584 0.069 0.000 0.952 321 A CA -0.285 51.790 52.037 0.063 0.000 1.044 321 A CB -0.345 18.674 19.000 0.033 0.000 1.236 321 A HN 0.703 nan 8.150 nan 0.000 0.525 322 T N -2.657 111.967 114.554 0.117 0.000 3.129 322 T HA 0.441 4.791 4.350 0.000 0.000 0.251 322 T C 1.339 176.099 174.700 0.100 0.000 1.117 322 T CA 0.964 63.137 62.100 0.122 0.000 1.034 322 T CB -0.286 68.729 68.868 0.244 0.000 0.968 322 T HN 2.050 nan 8.240 nan 0.000 0.526 323 G N 1.403 110.256 108.800 0.088 0.000 2.575 323 G HA2 0.225 4.185 3.960 0.000 0.000 0.267 323 G HA3 0.225 4.185 3.960 0.000 0.000 0.267 323 G C -0.139 174.811 174.900 0.082 0.000 1.264 323 G CA -0.226 44.934 45.100 0.099 0.000 0.935 323 G HN 1.539 nan 8.290 nan 0.000 0.568 324 A N -1.121 121.761 122.820 0.103 0.000 2.587 324 A HA 0.788 5.108 4.320 0.000 0.000 0.293 324 A C -0.343 177.290 177.584 0.081 0.000 1.087 324 A CA 0.010 52.051 52.037 0.005 0.000 0.692 324 A CB 1.468 20.352 19.000 -0.194 0.000 1.291 324 A HN 0.831 nan 8.150 nan 0.000 0.407 325 K N 0.304 120.721 120.400 0.029 0.000 2.143 325 K HA 0.375 4.695 4.320 0.000 0.000 0.272 325 K C -1.582 175.044 176.600 0.044 0.000 1.001 325 K CA -0.035 56.328 56.287 0.125 0.000 0.915 325 K CB 0.990 33.531 32.500 0.069 0.000 1.047 325 K HN 0.604 nan 8.250 nan 0.000 0.458 326 W N 3.116 124.395 121.300 -0.035 0.000 2.314 326 W HA 0.325 4.985 4.660 0.000 0.000 0.310 326 W C 0.202 176.715 176.519 -0.010 0.000 1.075 326 W CA -0.655 56.683 57.345 -0.012 0.000 1.253 326 W CB 0.562 30.004 29.460 -0.030 0.000 1.238 326 W HN 0.346 nan 8.180 nan 0.000 0.440 327 R N 3.011 123.601 120.500 0.150 0.000 2.697 327 R HA 0.014 4.354 4.340 0.000 0.000 0.265 327 R C 0.372 176.806 176.300 0.224 0.000 1.009 327 R CA 0.284 56.462 56.100 0.130 0.000 1.099 327 R CB 0.290 30.633 30.300 0.072 0.000 0.965 327 R HN 0.477 nan 8.270 nan 0.000 0.428 328 N N 1.747 120.556 118.700 0.181 0.000 2.525 328 N HA 0.194 4.934 4.740 0.000 0.000 0.288 328 N C 0.757 176.369 175.510 0.171 0.000 1.242 328 N CA -0.616 52.589 53.050 0.258 0.000 0.905 328 N CB 1.138 39.747 38.487 0.203 0.000 1.258 328 N HN 0.399 nan 8.380 nan 0.000 0.551 329 M N 0.033 119.736 119.600 0.173 0.000 2.447 329 M HA 0.050 4.530 4.480 0.000 0.000 0.264 329 M C -0.437 175.931 176.300 0.114 0.000 1.095 329 M CA 0.448 55.816 55.300 0.113 0.000 1.125 329 M CB -0.185 32.476 32.600 0.101 0.000 1.389 329 M HN 0.383 nan 8.290 nan 0.000 0.459 330 N N 1.696 120.481 118.700 0.142 0.000 2.648 330 N HA -0.104 4.636 4.740 0.000 0.000 0.265 330 N C -1.075 174.562 175.510 0.213 0.000 1.100 330 N CA 0.830 53.974 53.050 0.156 0.000 0.715 330 N CB -1.398 37.154 38.487 0.107 0.000 0.881 330 N HN 0.379 nan 8.380 nan 0.000 0.548 331 V N -3.206 116.829 119.914 0.201 0.000 3.114 331 V HA 0.795 4.915 4.120 0.000 0.000 0.308 331 V C -2.576 173.513 176.094 -0.009 0.000 1.168 331 V CA -2.207 60.158 62.300 0.108 0.000 1.015 331 V CB 2.524 34.378 31.823 0.051 0.000 1.050 331 V HN -0.117 nan 8.190 nan 0.000 0.433 332 P HA 0.422 nan 4.420 nan 0.000 0.266 332 P C 0.990 178.254 177.300 -0.060 0.000 1.195 332 P CA 1.856 64.713 63.100 -0.406 0.000 0.768 332 P CB 0.909 32.224 31.700 -0.643 0.000 0.838 333 G N 1.735 110.576 108.800 0.068 0.000 2.284 333 G HA2 -0.328 3.632 3.960 0.000 0.000 0.230 333 G HA3 -0.328 3.632 3.960 0.000 0.000 0.230 333 G C 1.242 176.300 174.900 0.263 0.000 1.021 333 G CA 0.466 45.686 45.100 0.201 0.000 0.619 333 G HN 0.558 nan 8.290 nan 0.000 0.510 334 E N 0.540 120.852 120.200 0.188 0.000 2.038 334 E HA -0.171 4.179 4.350 0.000 0.000 0.195 334 E C 1.897 178.625 176.600 0.213 0.000 1.000 334 E CA 1.611 58.133 56.400 0.204 0.000 0.803 334 E CB -0.150 29.667 29.700 0.195 0.000 0.750 334 E HN 0.470 nan 8.360 nan 0.000 0.448 335 D N 0.153 120.667 120.400 0.189 0.000 2.097 335 D HA -0.214 4.426 4.640 0.000 0.000 0.195 335 D C 1.927 178.270 176.300 0.072 0.000 0.989 335 D CA 1.176 55.266 54.000 0.150 0.000 0.827 335 D CB -0.432 40.476 40.800 0.181 0.000 0.966 335 D HN 0.329 nan 8.370 nan 0.000 0.456 336 Q N -0.702 119.103 119.800 0.010 0.000 2.234 336 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 336 Q C 0.597 176.381 176.000 -0.360 0.000 0.980 336 Q CA 1.190 56.867 55.803 -0.210 0.000 0.869 336 Q CB -0.021 28.511 28.738 -0.344 0.000 0.912 336 Q HN 0.414 nan 8.270 nan 0.000 0.436 337 Y N -0.822 119.514 120.300 0.060 0.000 2.720 337 Y HA 0.258 4.808 4.550 0.000 0.000 0.277 337 Y C 1.538 177.471 175.900 0.056 0.000 1.144 337 Y CA -0.518 57.610 58.100 0.047 0.000 1.221 337 Y CB 0.390 38.869 38.460 0.032 0.000 1.163 337 Y HN 0.052 nan 8.280 nan 0.000 0.537 338 R N 0.627 121.222 120.500 0.157 0.000 2.083 338 R HA -0.148 4.192 4.340 0.000 0.000 0.237 338 R C 1.509 177.891 176.300 0.136 0.000 1.137 338 R CA 2.124 58.325 56.100 0.169 0.000 0.951 338 R CB -0.153 30.215 30.300 0.114 0.000 0.851 338 R HN 0.331 nan 8.270 nan 0.000 0.434 339 T N -2.896 111.714 114.554 0.093 0.000 3.215 339 T HA 0.308 4.658 4.350 0.000 0.000 0.271 339 T C 0.161 174.912 174.700 0.085 0.000 1.012 339 T CA -0.534 61.610 62.100 0.073 0.000 0.899 339 T CB 0.378 69.271 68.868 0.041 0.000 1.089 339 T HN 0.129 nan 8.240 nan 0.000 0.552 340 K N 0.572 121.051 120.400 0.131 0.000 2.972 340 K HA 0.544 4.864 4.320 0.000 0.000 0.209 340 K C 1.002 177.706 176.600 0.173 0.000 1.128 340 K CA -0.291 56.095 56.287 0.165 0.000 1.024 340 K CB 0.938 33.585 32.500 0.245 0.000 0.754 340 K HN 0.319 nan 8.250 nan 0.000 0.454 341 G N -0.058 108.818 108.800 0.127 0.000 3.134 341 G HA2 -0.186 3.774 3.960 0.000 0.000 0.195 341 G HA3 -0.186 3.774 3.960 0.000 0.000 0.195 341 G C -0.159 174.690 174.900 -0.084 0.000 1.054 341 G CA -0.626 44.530 45.100 0.094 0.000 0.828 341 G HN 0.053 nan 8.290 nan 0.000 0.462 342 V N 3.263 123.136 119.914 -0.069 0.000 2.439 342 V HA 0.511 4.631 4.120 0.000 0.000 0.271 342 V C 0.233 176.161 176.094 -0.276 0.000 1.040 342 V CA 0.683 62.859 62.300 -0.207 0.000 1.002 342 V CB 0.858 32.633 31.823 -0.080 0.000 1.000 342 V HN 0.368 nan 8.190 nan 0.000 0.477 343 T N 5.365 119.610 114.554 -0.515 0.000 2.792 343 T HA 0.488 4.838 4.350 0.000 0.000 0.280 343 T C 0.041 174.472 174.700 -0.447 0.000 0.990 343 T CA -0.139 61.699 62.100 -0.438 0.000 0.960 343 T CB 1.168 69.610 68.868 -0.710 0.000 0.939 343 T HN 0.524 nan 8.240 nan 0.000 0.439 344 Y N 0.323 120.579 120.300 -0.073 0.000 2.498 344 Y HA 0.187 4.737 4.550 0.000 0.000 0.259 344 Y C 1.967 177.860 175.900 -0.012 0.000 1.086 344 Y CA -0.997 57.106 58.100 0.005 0.000 1.287 344 Y CB -0.133 38.321 38.460 -0.011 0.000 1.146 344 Y HN 0.793 nan 8.280 nan 0.000 0.523 345 C N 3.374 122.707 119.300 0.054 0.000 2.465 345 C HA 0.015 4.475 4.460 0.000 0.000 0.402 345 C C -0.717 174.327 174.990 0.090 0.000 1.448 345 C CA -1.665 57.347 59.018 -0.009 0.000 1.589 345 C CB 0.787 28.541 27.740 0.024 0.000 2.535 345 C HN 0.300 nan 8.230 nan 0.000 0.600 346 P HA -0.054 nan 4.420 nan 0.000 0.219 346 P C 0.542 177.572 177.300 -0.449 0.000 1.150 346 P CA 1.683 64.719 63.100 -0.105 0.000 0.814 346 P CB -0.065 31.572 31.700 -0.106 0.000 0.787 347 H N -1.644 117.524 119.070 0.163 0.000 2.901 347 H HA 0.304 4.860 4.556 0.000 0.000 0.227 347 H C 0.027 175.423 175.328 0.113 0.000 1.390 347 H CA -0.545 55.571 56.048 0.113 0.000 1.120 347 H CB 0.088 29.894 29.762 0.074 0.000 2.131 347 H HN 0.185 nan 8.280 nan 0.000 0.549 348 C N -1.226 118.204 119.300 0.217 0.000 3.236 348 C HA 0.500 4.960 4.460 0.000 0.000 0.312 348 C C 0.196 175.363 174.990 0.295 0.000 1.374 348 C CA -0.439 58.703 59.018 0.206 0.000 1.455 348 C CB 2.371 30.204 27.740 0.154 0.000 1.834 348 C HN 0.575 nan 8.230 nan 0.000 0.460 349 D N -0.176 120.381 120.400 0.261 0.000 3.028 349 D HA -0.135 4.505 4.640 0.000 0.000 0.207 349 D C 1.310 177.911 176.300 0.501 0.000 1.100 349 D CA 1.702 55.907 54.000 0.342 0.000 0.995 349 D CB -1.419 39.617 40.800 0.393 0.000 1.108 349 D HN 1.164 nan 8.370 nan 0.000 0.421 350 G N 1.087 110.098 108.800 0.351 0.000 2.404 350 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 350 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 350 G C -0.328 174.728 174.900 0.259 0.000 1.174 350 G CA 1.152 46.417 45.100 0.275 0.000 0.780 350 G HN 0.375 nan 8.290 nan 0.000 0.537 351 P HA -0.012 nan 4.420 nan 0.000 0.228 351 P C 1.781 179.113 177.300 0.054 0.000 1.151 351 P CA 0.380 63.535 63.100 0.092 0.000 0.770 351 P CB 0.072 31.807 31.700 0.057 0.000 0.786 352 L N -0.927 120.324 121.223 0.047 0.000 2.201 352 L HA 0.042 4.382 4.340 0.000 0.000 0.212 352 L C 1.416 178.028 176.870 -0.430 0.000 1.105 352 L CA 1.645 56.352 54.840 -0.222 0.000 0.775 352 L CB -1.159 40.691 42.059 -0.348 0.000 0.913 352 L HN -0.197 nan 8.230 nan 0.000 0.440 353 F N 0.014 120.026 119.950 0.105 0.000 2.684 353 F HA 0.230 4.757 4.527 0.000 0.000 0.298 353 F C 0.842 176.682 175.800 0.065 0.000 1.120 353 F CA -0.900 57.157 58.000 0.096 0.000 1.332 353 F CB -0.715 38.376 39.000 0.152 0.000 0.986 353 F HN -0.020 nan 8.300 nan 0.000 0.524 354 K N -0.101 120.374 120.400 0.125 0.000 2.447 354 K HA 0.414 4.734 4.320 0.000 0.000 0.281 354 K C 1.164 177.811 176.600 0.078 0.000 1.031 354 K CA 0.701 57.042 56.287 0.090 0.000 1.019 354 K CB 0.335 32.865 32.500 0.050 0.000 0.918 354 K HN 0.339 nan 8.250 nan 0.000 0.476 355 G N 2.032 110.881 108.800 0.082 0.000 2.176 355 G HA2 -0.287 3.674 3.960 0.000 0.000 0.253 355 G HA3 -0.287 3.674 3.960 0.000 0.000 0.253 355 G C -0.341 174.614 174.900 0.092 0.000 0.979 355 G CA 0.508 45.650 45.100 0.071 0.000 0.641 355 G HN 0.636 nan 8.290 nan 0.000 0.530 356 K N -0.445 120.038 120.400 0.138 0.000 2.316 356 K HA 0.757 5.077 4.320 0.000 0.000 0.234 356 K C 0.233 176.939 176.600 0.176 0.000 1.054 356 K CA -1.073 55.314 56.287 0.167 0.000 0.879 356 K CB 1.251 33.899 32.500 0.247 0.000 1.252 356 K HN 0.231 nan 8.250 nan 0.000 0.471 357 R N 0.522 121.117 120.500 0.159 0.000 2.532 357 R HA 0.562 4.902 4.340 0.000 0.000 0.295 357 R C -0.424 175.935 176.300 0.099 0.000 0.968 357 R CA -0.931 55.256 56.100 0.145 0.000 0.916 357 R CB 1.375 31.746 30.300 0.118 0.000 1.124 357 R HN 0.460 nan 8.270 nan 0.000 0.463 358 V N -2.202 117.754 119.914 0.070 0.000 3.182 358 V HA 0.983 5.103 4.120 0.000 0.000 0.308 358 V C -1.014 175.097 176.094 0.029 0.000 1.240 358 V CA -1.068 61.233 62.300 0.001 0.000 1.063 358 V CB 1.936 33.747 31.823 -0.021 0.000 1.076 358 V HN 0.937 nan 8.190 nan 0.000 0.446 359 A N 0.466 123.303 122.820 0.028 0.000 2.423 359 A HA 0.948 5.268 4.320 0.000 0.000 0.304 359 A C -1.106 176.514 177.584 0.061 0.000 1.104 359 A CA -0.760 51.291 52.037 0.023 0.000 0.757 359 A CB 2.100 21.102 19.000 0.004 0.000 1.313 359 A HN 1.538 nan 8.150 nan 0.000 0.423 360 V N 2.670 122.594 119.914 0.016 0.000 2.531 360 V HA 0.363 4.483 4.120 0.000 0.000 0.301 360 V C -0.897 175.203 176.094 0.010 0.000 1.034 360 V CA -0.467 61.853 62.300 0.034 0.000 0.865 360 V CB 1.518 33.326 31.823 -0.025 0.000 0.995 360 V HN 0.681 nan 8.190 nan 0.000 0.424 361 I N 4.288 124.872 120.570 0.023 0.000 2.312 361 I HA 0.776 4.946 4.170 0.000 0.000 0.290 361 I C 0.664 176.799 176.117 0.030 0.000 1.008 361 I CA 0.071 61.380 61.300 0.016 0.000 1.226 361 I CB 0.574 38.583 38.000 0.014 0.000 1.371 361 I HN 0.870 nan 8.210 nan 0.000 0.468 362 G N 3.819 112.636 108.800 0.029 0.000 2.957 362 G HA2 0.152 4.112 3.960 0.000 0.000 0.636 362 G HA3 0.152 4.112 3.960 0.000 0.000 0.636 362 G C -0.045 174.871 174.900 0.027 0.000 1.401 362 G CA -0.505 44.618 45.100 0.038 0.000 0.941 362 G HN 0.921 nan 8.290 nan 0.000 0.610 363 G N 0.307 109.128 108.800 0.035 0.000 3.805 363 G HA2 0.650 4.610 3.960 0.000 0.000 0.290 363 G HA3 0.650 4.610 3.960 0.000 0.000 0.290 363 G C 0.836 175.751 174.900 0.024 0.000 1.077 363 G CA 0.953 46.067 45.100 0.023 0.000 0.852 363 G HN 1.234 nan 8.290 nan 0.000 0.531 364 G N -0.074 108.742 108.800 0.026 0.000 2.525 364 G HA2 0.227 4.187 3.960 0.000 0.000 0.287 364 G HA3 0.227 4.187 3.960 0.000 0.000 0.287 364 G C 0.864 175.777 174.900 0.022 0.000 1.350 364 G CA -0.491 44.624 45.100 0.024 0.000 1.039 364 G HN 0.063 nan 8.290 nan 0.000 0.513 365 N N -0.047 118.667 118.700 0.023 0.000 2.205 365 N HA -0.174 4.566 4.740 0.000 0.000 0.186 365 N C 2.576 178.109 175.510 0.038 0.000 1.015 365 N CA 1.708 54.775 53.050 0.028 0.000 0.862 365 N CB -0.207 38.299 38.487 0.033 0.000 0.986 365 N HN 0.486 nan 8.380 nan 0.000 0.429 366 S N -0.475 115.251 115.700 0.045 0.000 2.387 366 S HA 0.015 4.485 4.470 0.000 0.000 0.226 366 S C 2.167 176.787 174.600 0.034 0.000 1.026 366 S CA 0.988 59.222 58.200 0.057 0.000 0.972 366 S CB -0.857 62.382 63.200 0.064 0.000 0.814 366 S HN 0.322 nan 8.310 nan 0.000 0.477 367 G N 1.757 110.571 108.800 0.024 0.000 2.433 367 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 367 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 367 G C 1.452 176.345 174.900 -0.010 0.000 1.186 367 G CA 1.054 46.160 45.100 0.009 0.000 0.779 367 G HN 0.456 nan 8.290 nan 0.000 0.543 368 V N 0.581 120.492 119.914 -0.005 0.000 2.343 368 V HA -0.141 3.979 4.120 0.000 0.000 0.247 368 V C 2.611 178.693 176.094 -0.020 0.000 1.051 368 V CA 2.103 64.393 62.300 -0.016 0.000 1.036 368 V CB -0.429 31.389 31.823 -0.008 0.000 0.654 368 V HN 0.440 nan 8.190 nan 0.000 0.451 369 E N -0.095 120.104 120.200 -0.002 0.000 2.150 369 E HA -0.126 4.224 4.350 0.000 0.000 0.193 369 E C 2.313 178.902 176.600 -0.019 0.000 0.985 369 E CA 1.048 57.449 56.400 0.001 0.000 0.814 369 E CB -0.216 29.504 29.700 0.033 0.000 0.752 369 E HN 0.601 nan 8.360 nan 0.000 0.466 370 A N 1.226 124.028 122.820 -0.029 0.000 1.930 370 A HA -0.100 4.220 4.320 0.000 0.000 0.217 370 A C 2.323 179.821 177.584 -0.144 0.000 1.175 370 A CA 1.558 53.544 52.037 -0.084 0.000 0.627 370 A CB -0.458 18.489 19.000 -0.088 0.000 0.815 370 A HN 0.304 nan 8.150 nan 0.000 0.443 371 A N 0.052 122.804 122.820 -0.113 0.000 1.873 371 A HA -0.050 4.270 4.320 0.000 0.000 0.215 371 A C 2.104 179.618 177.584 -0.115 0.000 1.186 371 A CA 1.440 53.400 52.037 -0.129 0.000 0.616 371 A CB -0.601 18.340 19.000 -0.098 0.000 0.823 371 A HN 0.477 nan 8.150 nan 0.000 0.442 372 I N -0.276 120.246 120.570 -0.081 0.000 2.163 372 I HA -0.270 3.900 4.170 0.000 0.000 0.243 372 I C 2.301 178.377 176.117 -0.069 0.000 1.085 372 I CA 1.935 63.196 61.300 -0.066 0.000 1.347 372 I CB -0.398 37.576 38.000 -0.043 0.000 1.044 372 I HN 0.353 nan 8.210 nan 0.000 0.408 373 D N 0.937 121.294 120.400 -0.071 0.000 2.097 373 D HA -0.153 4.487 4.640 0.000 0.000 0.195 373 D C 2.246 178.491 176.300 -0.092 0.000 0.989 373 D CA 1.324 55.283 54.000 -0.067 0.000 0.827 373 D CB -0.057 40.710 40.800 -0.054 0.000 0.966 373 D HN 0.207 nan 8.370 nan 0.000 0.456 374 L N 0.030 121.162 121.223 -0.151 0.000 2.083 374 L HA -0.097 4.243 4.340 0.000 0.000 0.209 374 L C 2.548 179.351 176.870 -0.113 0.000 1.083 374 L CA 1.005 55.739 54.840 -0.177 0.000 0.752 374 L CB -0.505 41.361 42.059 -0.323 0.000 0.899 374 L HN 0.054 nan 8.230 nan 0.000 0.433 375 A N 0.396 123.148 122.820 -0.113 0.000 1.986 375 A HA -0.175 4.145 4.320 0.000 0.000 0.220 375 A C 2.361 179.910 177.584 -0.059 0.000 1.171 375 A CA 1.772 53.752 52.037 -0.096 0.000 0.640 375 A CB -1.147 17.792 19.000 -0.102 0.000 0.811 375 A HN 0.470 nan 8.150 nan 0.000 0.451 376 G N -0.136 108.634 108.800 -0.050 0.000 2.443 376 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 376 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 376 G C 1.256 176.148 174.900 -0.014 0.000 1.131 376 G CA 1.192 46.275 45.100 -0.029 0.000 0.775 376 G HN 0.797 nan 8.290 nan 0.000 0.547 377 I N -0.608 119.955 120.570 -0.011 0.000 4.403 377 I HA 0.287 4.457 4.170 0.000 0.000 0.331 377 I C 0.447 176.586 176.117 0.037 0.000 1.327 377 I CA 0.010 61.318 61.300 0.014 0.000 1.175 377 I CB -0.099 37.914 38.000 0.022 0.000 1.165 377 I HN -0.026 nan 8.210 nan 0.000 0.413 378 V N -0.393 119.539 119.914 0.030 0.000 2.966 378 V HA 0.476 4.597 4.120 0.000 0.000 0.317 378 V C 1.487 177.615 176.094 0.055 0.000 1.070 378 V CA -0.247 62.094 62.300 0.069 0.000 1.008 378 V CB 2.062 33.937 31.823 0.086 0.000 1.070 378 V HN 0.321 nan 8.190 nan 0.000 0.457 379 E N 0.857 121.111 120.200 0.090 0.000 2.153 379 E HA -0.127 4.223 4.350 0.000 0.000 0.194 379 E C 0.225 176.912 176.600 0.145 0.000 0.988 379 E CA 1.503 57.963 56.400 0.100 0.000 0.811 379 E CB 0.130 29.894 29.700 0.106 0.000 0.746 379 E HN 0.943 nan 8.360 nan 0.000 0.466 380 H N -2.088 116.995 119.070 0.022 0.000 3.094 380 H HA 0.381 4.937 4.556 0.000 0.000 0.346 380 H C -1.957 173.368 175.328 -0.006 0.000 1.238 380 H CA -0.773 55.278 56.048 0.006 0.000 1.209 380 H CB 1.851 31.619 29.762 0.010 0.000 1.911 380 H HN -0.112 nan 8.280 nan 0.000 0.540 381 V N 3.472 123.091 119.914 -0.492 0.000 2.577 381 V HA 0.411 4.531 4.120 0.000 0.000 0.303 381 V C -0.477 175.516 176.094 -0.168 0.000 1.042 381 V CA -0.667 61.505 62.300 -0.213 0.000 0.872 381 V CB 1.905 33.605 31.823 -0.204 0.000 0.998 381 V HN 0.893 nan 8.190 nan 0.000 0.423 382 T N 6.033 120.590 114.554 0.006 0.000 2.770 382 T HA 0.580 4.930 4.350 0.000 0.000 0.283 382 T C -0.564 174.111 174.700 -0.041 0.000 0.988 382 T CA -0.174 61.936 62.100 0.017 0.000 0.957 382 T CB 1.128 70.033 68.868 0.063 0.000 0.930 382 T HN 0.534 nan 8.240 nan 0.000 0.443 383 L N 5.386 126.570 121.223 -0.065 0.000 2.305 383 L HA 0.618 4.958 4.340 0.000 0.000 0.284 383 L C -1.293 175.520 176.870 -0.094 0.000 1.013 383 L CA -0.843 53.955 54.840 -0.069 0.000 0.819 383 L CB 0.522 42.544 42.059 -0.063 0.000 1.227 383 L HN 0.559 nan 8.230 nan 0.000 0.417 384 L N 4.674 125.839 121.223 -0.097 0.000 2.287 384 L HA 0.479 4.819 4.340 0.000 0.000 0.287 384 L C -0.495 176.350 176.870 -0.041 0.000 1.022 384 L CA -0.472 54.291 54.840 -0.128 0.000 0.814 384 L CB 1.645 43.598 42.059 -0.176 0.000 1.217 384 L HN 0.563 nan 8.230 nan 0.000 0.420 385 E N 2.204 122.387 120.200 -0.029 0.000 2.158 385 E HA 0.145 4.495 4.350 0.000 0.000 0.271 385 E C 0.111 176.759 176.600 0.080 0.000 0.911 385 E CA -0.493 55.929 56.400 0.037 0.000 0.767 385 E CB 1.219 30.928 29.700 0.014 0.000 1.120 385 E HN 0.378 nan 8.360 nan 0.000 0.405 386 F N 4.130 124.075 119.950 -0.008 0.000 2.146 386 F HA 0.170 4.697 4.527 0.000 0.000 0.298 386 F C 0.882 176.692 175.800 0.017 0.000 1.096 386 F CA 1.306 59.312 58.000 0.011 0.000 1.275 386 F CB -0.177 38.838 39.000 0.025 0.000 1.008 386 F HN 0.561 nan 8.300 nan 0.000 0.480 387 A N 0.902 123.759 122.820 0.062 0.000 2.327 387 A HA 0.266 4.586 4.320 0.000 0.000 0.255 387 A C -1.581 175.955 177.584 -0.079 0.000 1.099 387 A CA -0.470 51.541 52.037 -0.042 0.000 0.801 387 A CB -0.777 18.267 19.000 0.073 0.000 1.062 387 A HN 0.248 nan 8.150 nan 0.000 0.496 388 P HA 0.054 nan 4.420 nan 0.000 0.237 388 P C -0.222 177.060 177.300 -0.030 0.000 1.178 388 P CA 0.991 64.056 63.100 -0.058 0.000 0.766 388 P CB 0.335 32.004 31.700 -0.052 0.000 0.876 389 E N -0.619 119.572 120.200 -0.015 0.000 2.366 389 E HA 0.318 4.668 4.350 0.000 0.000 0.278 389 E C -0.166 176.437 176.600 0.005 0.000 0.923 389 E CA -1.001 55.395 56.400 -0.006 0.000 0.761 389 E CB 1.735 31.434 29.700 -0.002 0.000 1.231 389 E HN -0.022 nan 8.360 nan 0.000 0.443 390 M N 1.613 121.214 119.600 0.002 0.000 2.252 390 M HA -0.009 4.471 4.480 0.000 0.000 0.329 390 M C 1.445 177.754 176.300 0.015 0.000 1.101 390 M CA 0.772 56.077 55.300 0.009 0.000 1.117 390 M CB 0.619 33.219 32.600 0.000 0.000 1.563 390 M HN 0.417 nan 8.290 nan 0.000 0.445 391 K N 2.210 122.624 120.400 0.023 0.000 2.356 391 K HA 0.190 4.510 4.320 0.000 0.000 0.195 391 K C 0.443 177.053 176.600 0.017 0.000 1.037 391 K CA 0.162 56.464 56.287 0.024 0.000 1.014 391 K CB 0.313 32.833 32.500 0.034 0.000 0.815 391 K HN 0.802 nan 8.250 nan 0.000 0.507 392 A N 1.934 124.762 122.820 0.014 0.000 2.536 392 A HA -0.002 4.318 4.320 0.000 0.000 0.234 392 A C -0.532 177.057 177.584 0.009 0.000 1.076 392 A CA 0.005 52.049 52.037 0.012 0.000 0.769 392 A CB 0.030 19.035 19.000 0.008 0.000 1.020 392 A HN 0.353 nan 8.150 nan 0.000 0.508 393 D N 0.490 120.896 120.400 0.009 0.000 2.400 393 D HA 0.047 4.687 4.640 0.000 0.000 0.238 393 D C 1.264 177.567 176.300 0.004 0.000 1.157 393 D CA -0.122 53.882 54.000 0.007 0.000 0.889 393 D CB 0.475 41.279 40.800 0.008 0.000 1.199 393 D HN 0.496 nan 8.370 nan 0.000 0.436 394 Q N 0.801 120.603 119.800 0.003 0.000 2.077 394 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 394 Q C 2.027 178.026 176.000 -0.001 0.000 0.989 394 Q CA 0.883 56.686 55.803 0.001 0.000 0.853 394 Q CB -0.527 28.211 28.738 0.000 0.000 0.907 394 Q HN 0.459 nan 8.270 nan 0.000 0.418 395 V N 0.719 120.634 119.914 0.001 0.000 2.392 395 V HA -0.241 3.879 4.120 0.000 0.000 0.249 395 V C 2.167 178.260 176.094 -0.002 0.000 1.059 395 V CA 1.442 63.742 62.300 -0.000 0.000 1.051 395 V CB -0.337 31.487 31.823 0.001 0.000 0.658 395 V HN 0.305 nan 8.190 nan 0.000 0.455 396 L N -0.605 120.618 121.223 -0.000 0.000 2.109 396 L HA -0.168 4.172 4.340 0.000 0.000 0.207 396 L C 2.765 179.630 176.870 -0.007 0.000 1.086 396 L CA 1.822 56.660 54.840 -0.002 0.000 0.760 396 L CB -0.620 41.440 42.059 0.002 0.000 0.910 396 L HN 0.381 nan 8.230 nan 0.000 0.437 397 Q N 0.020 119.816 119.800 -0.006 0.000 2.020 397 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 397 Q C 1.828 177.821 176.000 -0.012 0.000 0.982 397 Q CA 1.685 57.483 55.803 -0.010 0.000 0.838 397 Q CB -0.214 28.520 28.738 -0.007 0.000 0.899 397 Q HN 0.446 nan 8.270 nan 0.000 0.423 398 D N 0.677 121.071 120.400 -0.009 0.000 2.133 398 D HA -0.191 4.449 4.640 0.000 0.000 0.195 398 D C 1.674 177.967 176.300 -0.012 0.000 0.997 398 D CA 1.333 55.327 54.000 -0.009 0.000 0.840 398 D CB -0.135 40.660 40.800 -0.007 0.000 0.947 398 D HN 0.192 nan 8.370 nan 0.000 0.452 399 K N 0.469 120.862 120.400 -0.013 0.000 2.062 399 K HA -0.047 4.273 4.320 0.000 0.000 0.205 399 K C 2.011 178.598 176.600 -0.023 0.000 1.051 399 K CA 0.487 56.764 56.287 -0.016 0.000 0.941 399 K CB -0.079 32.412 32.500 -0.015 0.000 0.719 399 K HN -0.055 nan 8.250 nan 0.000 0.440 400 V N 1.575 121.474 119.914 -0.025 0.000 2.515 400 V HA -0.137 3.983 4.120 0.000 0.000 0.250 400 V C 1.830 177.902 176.094 -0.036 0.000 1.058 400 V CA 1.507 63.786 62.300 -0.035 0.000 1.064 400 V CB -0.367 31.433 31.823 -0.038 0.000 0.675 400 V HN 0.312 nan 8.190 nan 0.000 0.461 401 R N 0.158 120.642 120.500 -0.027 0.000 2.323 401 R HA 0.003 4.343 4.340 0.000 0.000 0.198 401 R C 1.992 178.279 176.300 -0.021 0.000 0.988 401 R CA 1.037 57.123 56.100 -0.023 0.000 1.041 401 R CB -0.146 30.143 30.300 -0.018 0.000 0.926 401 R HN 0.720 nan 8.270 nan 0.000 0.476 402 S N -0.574 115.113 115.700 -0.021 0.000 2.540 402 S HA 0.171 4.641 4.470 0.000 0.000 0.218 402 S C 0.536 175.123 174.600 -0.021 0.000 0.977 402 S CA -0.437 57.752 58.200 -0.018 0.000 0.918 402 S CB 0.265 63.456 63.200 -0.015 0.000 0.806 402 S HN 0.050 nan 8.310 nan 0.000 0.496 403 L N 2.104 123.308 121.223 -0.031 0.000 2.260 403 L HA 0.455 4.795 4.340 0.000 0.000 0.289 403 L C 0.889 177.735 176.870 -0.040 0.000 1.057 403 L CA -0.783 54.034 54.840 -0.039 0.000 0.811 403 L CB 1.120 43.145 42.059 -0.056 0.000 1.184 403 L HN 0.002 nan 8.230 nan 0.000 0.429 404 K N 1.602 121.987 120.400 -0.024 0.000 2.147 404 K HA -0.142 4.178 4.320 0.000 0.000 0.205 404 K C 1.415 178.010 176.600 -0.008 0.000 1.049 404 K CA 1.097 57.380 56.287 -0.007 0.000 0.936 404 K CB -0.151 32.354 32.500 0.008 0.000 0.722 404 K HN 0.633 nan 8.250 nan 0.000 0.446 405 N N 0.285 118.953 118.700 -0.054 0.000 2.362 405 N HA -0.018 4.723 4.740 0.000 0.000 0.204 405 N C -0.758 174.477 175.510 -0.459 0.000 1.166 405 N CA 0.057 53.029 53.050 -0.129 0.000 0.831 405 N CB 0.254 38.698 38.487 -0.071 0.000 1.008 405 N HN -0.138 nan 8.380 nan 0.000 0.472 406 V N 0.349 120.083 119.914 -0.301 0.000 2.588 406 V HA 0.329 4.449 4.120 0.000 0.000 0.304 406 V C -1.017 174.986 176.094 -0.151 0.000 1.042 406 V CA -0.947 61.166 62.300 -0.313 0.000 0.877 406 V CB 2.144 33.860 31.823 -0.179 0.000 0.996 406 V HN 0.051 nan 8.190 nan 0.000 0.425 407 D N 3.701 124.046 120.400 -0.092 0.000 2.375 407 D HA 0.461 5.101 4.640 0.000 0.000 0.247 407 D C -0.594 175.688 176.300 -0.031 0.000 1.061 407 D CA -0.158 53.846 54.000 0.006 0.000 0.834 407 D CB 3.063 43.932 40.800 0.115 0.000 1.247 407 D HN 0.554 nan 8.370 nan 0.000 0.489 408 I N 2.725 123.273 120.570 -0.037 0.000 2.328 408 I HA 0.354 4.524 4.170 0.000 0.000 0.287 408 I C -0.975 175.103 176.117 -0.066 0.000 1.012 408 I CA -0.583 60.685 61.300 -0.053 0.000 1.195 408 I CB 0.344 38.318 38.000 -0.043 0.000 1.350 408 I HN 0.221 nan 8.210 nan 0.000 0.464 409 I N 8.195 128.701 120.570 -0.106 0.000 2.312 409 I HA 0.315 4.485 4.170 0.000 0.000 0.290 409 I C -0.135 175.911 176.117 -0.118 0.000 1.008 409 I CA -0.499 60.717 61.300 -0.140 0.000 1.226 409 I CB 1.294 39.119 38.000 -0.291 0.000 1.371 409 I HN 0.503 nan 8.210 nan 0.000 0.468 410 L N 5.610 126.787 121.223 -0.076 0.000 2.416 410 L HA 0.410 4.750 4.340 0.000 0.000 0.263 410 L C 0.933 177.764 176.870 -0.065 0.000 1.065 410 L CA -0.793 54.010 54.840 -0.061 0.000 0.798 410 L CB 0.367 42.399 42.059 -0.045 0.000 1.267 410 L HN 0.622 nan 8.230 nan 0.000 0.467 411 N N 0.670 119.318 118.700 -0.088 0.000 2.716 411 N HA -0.179 4.561 4.740 0.000 0.000 0.250 411 N C -0.800 174.654 175.510 -0.092 0.000 1.033 411 N CA 0.942 53.912 53.050 -0.134 0.000 0.727 411 N CB -0.515 37.917 38.487 -0.092 0.000 0.950 411 N HN 0.693 nan 8.380 nan 0.000 0.541 412 A N 0.189 122.970 122.820 -0.064 0.000 2.401 412 A HA 0.703 5.023 4.320 0.000 0.000 0.310 412 A C -0.321 177.349 177.584 0.143 0.000 1.075 412 A CA -0.555 51.507 52.037 0.042 0.000 0.746 412 A CB 2.055 21.005 19.000 -0.083 0.000 1.277 412 A HN 0.212 nan 8.150 nan 0.000 0.425 413 Q N 0.915 120.856 119.800 0.235 0.000 2.304 413 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 413 Q C -0.961 175.187 176.000 0.248 0.000 1.035 413 Q CA -0.444 55.537 55.803 0.295 0.000 0.781 413 Q CB 1.735 30.688 28.738 0.358 0.000 1.261 413 Q HN 0.757 nan 8.270 nan 0.000 0.444 414 T N 2.122 116.795 114.554 0.198 0.000 2.940 414 T HA 0.061 4.411 4.350 0.000 0.000 0.309 414 T C 1.043 175.826 174.700 0.138 0.000 1.056 414 T CA 0.753 62.961 62.100 0.181 0.000 1.137 414 T CB 0.695 69.634 68.868 0.118 0.000 0.976 414 T HN 0.800 nan 8.240 nan 0.000 0.547 415 T N -0.869 113.748 114.554 0.105 0.000 2.958 415 T HA 0.382 4.732 4.350 0.000 0.000 0.256 415 T C 0.180 174.879 174.700 -0.002 0.000 0.983 415 T CA -0.421 61.707 62.100 0.047 0.000 0.924 415 T CB 0.530 69.407 68.868 0.016 0.000 1.136 415 T HN 0.655 nan 8.240 nan 0.000 0.506 416 E N -0.049 120.158 120.200 0.011 0.000 2.401 416 E HA 0.505 4.855 4.350 0.000 0.000 0.283 416 E C -2.231 174.371 176.600 0.002 0.000 1.053 416 E CA -0.726 55.661 56.400 -0.022 0.000 0.842 416 E CB 2.305 31.973 29.700 -0.053 0.000 1.222 416 E HN 0.028 nan 8.360 nan 0.000 0.429 417 V N 3.772 123.688 119.914 0.004 0.000 2.417 417 V HA 0.444 4.564 4.120 0.000 0.000 0.291 417 V C -0.336 175.730 176.094 -0.047 0.000 1.024 417 V CA -0.668 61.625 62.300 -0.011 0.000 0.861 417 V CB 1.567 33.410 31.823 0.033 0.000 0.985 417 V HN 0.490 nan 8.190 nan 0.000 0.436 418 K N 3.004 123.330 120.400 -0.123 0.000 2.123 418 K HA 0.818 5.138 4.320 0.000 0.000 0.259 418 K C 0.104 176.464 176.600 -0.399 0.000 0.960 418 K CA -0.429 55.763 56.287 -0.159 0.000 0.872 418 K CB 2.447 34.891 32.500 -0.092 0.000 1.079 418 K HN 0.869 nan 8.250 nan 0.000 0.440 419 G N 0.404 108.983 108.800 -0.368 0.000 2.687 419 G HA2 0.259 4.219 3.960 0.000 0.000 0.291 419 G HA3 0.259 4.219 3.960 0.000 0.000 0.291 419 G C -1.166 173.728 174.900 -0.010 0.000 1.420 419 G CA -0.664 44.118 45.100 -0.531 0.000 0.796 419 G HN 0.610 nan 8.290 nan 0.000 0.485 420 D N -2.130 118.319 120.400 0.083 0.000 2.593 420 D HA 0.388 5.029 4.640 0.000 0.000 0.241 420 D C 1.431 177.835 176.300 0.174 0.000 1.257 420 D CA 0.562 54.629 54.000 0.111 0.000 0.828 420 D CB 0.301 41.135 40.800 0.056 0.000 1.049 420 D HN 1.535 nan 8.370 nan 0.000 0.490 421 G N -0.263 108.727 108.800 0.317 0.000 2.284 421 G HA2 -0.384 3.576 3.960 0.000 0.000 0.247 421 G HA3 -0.384 3.576 3.960 0.000 0.000 0.247 421 G C 1.158 176.162 174.900 0.172 0.000 1.012 421 G CA 0.577 45.788 45.100 0.184 0.000 0.618 421 G HN 0.513 nan 8.290 nan 0.000 0.521 422 S N 0.007 115.842 115.700 0.225 0.000 2.566 422 S HA 0.405 4.875 4.470 0.000 0.000 0.234 422 S C 0.883 175.625 174.600 0.236 0.000 1.075 422 S CA 1.518 59.819 58.200 0.168 0.000 0.926 422 S CB 0.066 63.325 63.200 0.097 0.000 0.811 422 S HN 1.097 nan 8.310 nan 0.000 0.518 423 K N 0.020 120.565 120.400 0.241 0.000 2.495 423 K HA 0.667 4.987 4.320 0.000 0.000 0.268 423 K C -1.145 175.400 176.600 -0.091 0.000 1.008 423 K CA -0.924 55.455 56.287 0.153 0.000 0.882 423 K CB 1.344 33.890 32.500 0.076 0.000 1.443 423 K HN -0.054 nan 8.250 nan 0.000 0.447 424 V N 1.511 121.319 119.914 -0.177 0.000 2.811 424 V HA 0.057 4.177 4.120 0.000 0.000 0.302 424 V C 0.819 176.791 176.094 -0.204 0.000 1.063 424 V CA 0.183 62.248 62.300 -0.391 0.000 1.088 424 V CB 1.245 32.938 31.823 -0.218 0.000 0.982 424 V HN 0.756 nan 8.190 nan 0.000 0.485 425 V N 0.106 119.891 119.914 -0.215 0.000 3.392 425 V HA 0.810 4.930 4.120 0.000 0.000 0.294 425 V C 0.380 176.427 176.094 -0.077 0.000 1.561 425 V CA 0.628 62.867 62.300 -0.103 0.000 1.056 425 V CB 0.067 31.841 31.823 -0.082 0.000 0.882 425 V HN 1.217 nan 8.190 nan 0.000 0.440 426 G N 0.995 109.735 108.800 -0.100 0.000 2.320 426 G HA2 0.601 4.561 3.960 0.000 0.000 0.296 426 G HA3 0.601 4.561 3.960 0.000 0.000 0.296 426 G C -2.178 172.694 174.900 -0.048 0.000 1.306 426 G CA -0.056 45.013 45.100 -0.052 0.000 0.836 426 G HN 1.230 nan 8.290 nan 0.000 0.517 427 L N -3.211 118.013 121.223 0.002 0.000 2.540 427 L HA 0.955 5.295 4.340 0.000 0.000 0.256 427 L C -0.834 176.073 176.870 0.062 0.000 1.001 427 L CA -1.306 53.550 54.840 0.027 0.000 0.843 427 L CB 1.714 43.803 42.059 0.051 0.000 1.436 427 L HN 0.662 nan 8.230 nan 0.000 0.410 428 E N 0.789 121.020 120.200 0.051 0.000 2.227 428 E HA 0.700 5.050 4.350 0.000 0.000 0.268 428 E C -1.790 174.865 176.600 0.092 0.000 0.907 428 E CA -0.667 55.738 56.400 0.009 0.000 0.786 428 E CB 2.495 32.163 29.700 -0.052 0.000 1.191 428 E HN 0.689 nan 8.360 nan 0.000 0.411 429 Y N -0.950 119.376 120.300 0.043 0.000 2.625 429 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 429 Y C -1.191 174.749 175.900 0.067 0.000 1.123 429 Y CA -1.441 56.692 58.100 0.056 0.000 1.046 429 Y CB 1.241 39.743 38.460 0.070 0.000 1.299 429 Y HN 0.396 nan 8.280 nan 0.000 0.464 430 R N 1.739 122.384 120.500 0.241 0.000 2.494 430 R HA 0.345 4.685 4.340 0.000 0.000 0.305 430 R C -1.608 174.847 176.300 0.258 0.000 0.959 430 R CA -0.658 55.519 56.100 0.127 0.000 0.864 430 R CB 1.393 31.727 30.300 0.056 0.000 1.159 430 R HN 0.920 nan 8.270 nan 0.000 0.446 431 D N 3.089 123.616 120.400 0.210 0.000 2.344 431 D HA 0.076 4.716 4.640 0.000 0.000 0.253 431 D C 0.797 177.142 176.300 0.075 0.000 1.255 431 D CA -0.082 54.037 54.000 0.198 0.000 0.894 431 D CB 0.901 41.839 40.800 0.229 0.000 1.067 431 D HN 0.485 nan 8.370 nan 0.000 0.492 432 R N 2.627 123.144 120.500 0.027 0.000 2.159 432 R HA -0.094 4.246 4.340 0.000 0.000 0.237 432 R C 1.616 177.898 176.300 -0.031 0.000 1.131 432 R CA 0.752 56.831 56.100 -0.035 0.000 0.982 432 R CB -0.148 30.066 30.300 -0.144 0.000 0.868 432 R HN 0.394 nan 8.270 nan 0.000 0.453 433 V N 0.475 120.380 119.914 -0.015 0.000 2.283 433 V HA -0.188 3.932 4.120 0.000 0.000 0.243 433 V C 2.282 178.375 176.094 -0.003 0.000 1.039 433 V CA 2.237 64.530 62.300 -0.012 0.000 1.016 433 V CB -0.234 31.587 31.823 -0.004 0.000 0.650 433 V HN 0.433 nan 8.190 nan 0.000 0.449 434 S N -1.021 114.686 115.700 0.012 0.000 2.511 434 S HA 0.302 4.772 4.470 0.000 0.000 0.214 434 S C 1.650 176.242 174.600 -0.014 0.000 0.997 434 S CA 0.930 59.133 58.200 0.004 0.000 0.908 434 S CB 0.918 64.132 63.200 0.022 0.000 0.803 434 S HN 1.146 nan 8.310 nan 0.000 0.504 435 G N 1.204 109.995 108.800 -0.015 0.000 2.234 435 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 435 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 435 G C -0.341 174.513 174.900 -0.076 0.000 0.987 435 G CA 0.217 45.293 45.100 -0.040 0.000 0.625 435 G HN 0.581 nan 8.290 nan 0.000 0.532 436 D N 0.836 121.181 120.400 -0.091 0.000 2.423 436 D HA 0.416 5.056 4.640 0.000 0.000 0.238 436 D C 0.960 177.044 176.300 -0.361 0.000 1.142 436 D CA 0.215 54.079 54.000 -0.227 0.000 0.884 436 D CB 0.662 41.309 40.800 -0.253 0.000 1.199 436 D HN 0.193 nan 8.370 nan 0.000 0.438 437 I N 2.275 122.562 120.570 -0.472 0.000 2.377 437 I HA 0.214 4.384 4.170 0.000 0.000 0.293 437 I C 0.300 176.000 176.117 -0.694 0.000 0.987 437 I CA -0.439 60.583 61.300 -0.463 0.000 1.185 437 I CB 1.101 38.940 38.000 -0.269 0.000 1.341 437 I HN 0.239 nan 8.210 nan 0.000 0.455 438 H N 3.257 122.010 119.070 -0.530 0.000 2.679 438 H HA 0.562 5.118 4.556 0.000 0.000 0.367 438 H C -0.287 174.774 175.328 -0.445 0.000 1.162 438 H CA -0.540 55.198 56.048 -0.516 0.000 1.181 438 H CB 2.444 31.782 29.762 -0.707 0.000 1.693 438 H HN 0.605 nan 8.280 nan 0.000 0.538 439 S N 0.478 116.125 115.700 -0.088 0.000 2.607 439 S HA 0.645 5.115 4.470 0.000 0.000 0.303 439 S C -0.366 174.264 174.600 0.051 0.000 1.086 439 S CA -0.851 57.331 58.200 -0.030 0.000 0.995 439 S CB 2.107 65.287 63.200 -0.034 0.000 1.084 439 S HN 0.467 nan 8.310 nan 0.000 0.507 440 V N 0.101 120.057 119.914 0.070 0.000 2.752 440 V HA 0.779 4.899 4.120 0.000 0.000 0.302 440 V C -0.391 175.724 176.094 0.036 0.000 1.133 440 V CA -0.389 61.955 62.300 0.074 0.000 0.919 440 V CB 1.106 33.012 31.823 0.140 0.000 1.026 440 V HN 1.549 nan 8.190 nan 0.000 0.429 441 A N 7.812 130.640 122.820 0.013 0.000 2.354 441 A HA 0.935 5.255 4.320 0.000 0.000 0.269 441 A C -0.328 177.262 177.584 0.009 0.000 1.109 441 A CA 0.049 52.087 52.037 0.001 0.000 0.800 441 A CB 0.527 19.524 19.000 -0.006 0.000 1.045 441 A HN 2.074 nan 8.150 nan 0.000 0.489 442 L N -1.953 119.274 121.223 0.006 0.000 3.020 442 L HA 0.706 5.046 4.340 0.000 0.000 0.273 442 L C -0.163 176.722 176.870 0.025 0.000 1.018 442 L CA -0.200 54.654 54.840 0.023 0.000 0.950 442 L CB 1.045 43.115 42.059 0.019 0.000 1.510 442 L HN 0.809 nan 8.230 nan 0.000 0.404 443 A N -0.191 122.675 122.820 0.077 0.000 2.288 443 A HA 0.723 5.043 4.320 0.000 0.000 0.216 443 A C 0.737 178.406 177.584 0.143 0.000 1.199 443 A CA 0.611 52.741 52.037 0.155 0.000 0.891 443 A CB 0.135 19.314 19.000 0.298 0.000 0.923 443 A HN 1.232 nan 8.150 nan 0.000 0.500 444 G N -0.532 108.181 108.800 -0.144 0.000 2.667 444 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 444 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 444 G C -1.300 173.362 174.900 -0.397 0.000 1.377 444 G CA -0.478 44.297 45.100 -0.541 0.000 0.964 444 G HN 0.111 nan 8.290 nan 0.000 0.493 445 I N 0.652 120.942 120.570 -0.466 0.000 2.478 445 I HA 0.357 4.527 4.170 0.000 0.000 0.287 445 I C -1.263 174.561 176.117 -0.489 0.000 1.042 445 I CA -0.573 60.545 61.300 -0.302 0.000 1.067 445 I CB 2.238 40.116 38.000 -0.203 0.000 1.233 445 I HN 0.255 nan 8.210 nan 0.000 0.431 446 F N 5.816 125.632 119.950 -0.224 0.000 2.332 446 F HA 0.371 4.898 4.527 0.000 0.000 0.368 446 F C 0.196 175.900 175.800 -0.161 0.000 1.110 446 F CA -0.754 57.130 58.000 -0.193 0.000 1.087 446 F CB 1.423 40.333 39.000 -0.150 0.000 1.235 446 F HN 0.037 nan 8.300 nan 0.000 0.470 447 V N 4.659 124.492 119.914 -0.136 0.000 2.432 447 V HA 0.215 4.335 4.120 0.000 0.000 0.271 447 V C 0.085 176.221 176.094 0.069 0.000 1.046 447 V CA -0.322 61.931 62.300 -0.078 0.000 0.945 447 V CB 0.907 32.581 31.823 -0.249 0.000 0.992 447 V HN 0.634 nan 8.190 nan 0.000 0.471 448 Q N 4.654 124.504 119.800 0.085 0.000 2.805 448 Q HA 0.400 4.740 4.340 0.000 0.000 0.360 448 Q C 0.596 176.641 176.000 0.074 0.000 0.832 448 Q CA -0.108 55.755 55.803 0.101 0.000 1.020 448 Q CB 1.328 30.113 28.738 0.078 0.000 1.444 448 Q HN 0.775 nan 8.270 nan 0.000 0.391 449 I N -0.830 119.790 120.570 0.085 0.000 2.494 449 I HA 0.143 4.313 4.170 0.000 0.000 0.250 449 I C 1.110 177.242 176.117 0.024 0.000 1.112 449 I CA 0.863 62.193 61.300 0.051 0.000 1.438 449 I CB 0.428 38.462 38.000 0.057 0.000 1.111 449 I HN 0.381 nan 8.210 nan 0.000 0.431 450 G N 0.294 109.107 108.800 0.022 0.000 2.337 450 G HA2 0.372 4.332 3.960 0.000 0.000 0.298 450 G HA3 0.372 4.332 3.960 0.000 0.000 0.298 450 G C -2.270 172.562 174.900 -0.113 0.000 1.335 450 G CA -0.732 44.343 45.100 -0.043 0.000 0.875 450 G HN -0.110 nan 8.290 nan 0.000 0.579 451 L N -0.669 120.437 121.223 -0.195 0.000 2.341 451 L HA 0.864 5.204 4.340 0.000 0.000 0.267 451 L C -0.600 176.149 176.870 -0.202 0.000 1.009 451 L CA -0.869 53.771 54.840 -0.333 0.000 0.819 451 L CB 1.914 43.674 42.059 -0.498 0.000 1.323 451 L HN 0.525 nan 8.230 nan 0.000 0.425 452 L N 5.052 126.163 121.223 -0.187 0.000 2.417 452 L HA 0.442 4.782 4.340 0.000 0.000 0.259 452 L C -2.266 174.558 176.870 -0.077 0.000 1.023 452 L CA -1.665 53.119 54.840 -0.094 0.000 0.901 452 L CB 1.258 43.291 42.059 -0.044 0.000 1.227 452 L HN 0.403 nan 8.230 nan 0.000 0.454 453 P HA -0.032 nan 4.420 nan 0.000 0.265 453 P C -0.428 176.890 177.300 0.031 0.000 1.187 453 P CA 0.002 63.080 63.100 -0.036 0.000 0.766 453 P CB 0.437 32.109 31.700 -0.045 0.000 0.820 454 N N 1.873 120.621 118.700 0.081 0.000 3.178 454 N HA 0.044 4.784 4.740 0.000 0.000 0.300 454 N C 0.475 176.149 175.510 0.273 0.000 1.242 454 N CA 0.338 53.491 53.050 0.171 0.000 1.192 454 N CB -0.396 38.189 38.487 0.163 0.000 1.463 454 N HN 0.467 nan 8.380 nan 0.000 0.539 455 T N -4.642 110.005 114.554 0.154 0.000 3.111 455 T HA 0.034 4.384 4.350 0.000 0.000 0.284 455 T C 1.245 175.880 174.700 -0.109 0.000 0.983 455 T CA -0.218 61.851 62.100 -0.052 0.000 0.900 455 T CB -0.155 68.638 68.868 -0.123 0.000 1.132 455 T HN 0.351 nan 8.240 nan 0.000 0.531 456 H N 1.337 120.430 119.070 0.039 0.000 2.421 456 H HA -0.078 4.478 4.556 0.000 0.000 0.298 456 H C 1.833 177.184 175.328 0.037 0.000 1.087 456 H CA 2.028 58.089 56.048 0.020 0.000 1.330 456 H CB -0.184 29.615 29.762 0.061 0.000 1.388 456 H HN 0.762 nan 8.280 nan 0.000 0.526 457 W N 0.723 122.002 121.300 -0.036 0.000 2.468 457 W HA -0.034 4.626 4.660 0.000 0.000 0.262 457 W C 0.670 177.116 176.519 -0.122 0.000 1.241 457 W CA 0.083 57.385 57.345 -0.073 0.000 1.232 457 W CB -0.983 28.467 29.460 -0.017 0.000 1.124 457 W HN 0.121 nan 8.180 nan 0.000 0.597 458 L N 0.965 121.736 121.223 -0.753 0.000 2.607 458 L HA 0.171 4.511 4.340 0.000 0.000 0.228 458 L C 1.088 177.697 176.870 -0.435 0.000 1.123 458 L CA -0.043 54.344 54.840 -0.755 0.000 0.890 458 L CB -0.456 41.036 42.059 -0.946 0.000 1.103 458 L HN -0.156 nan 8.230 nan 0.000 0.468 459 E N 0.811 120.775 120.200 -0.394 0.000 2.694 459 E HA -0.001 4.349 4.350 0.000 0.000 0.250 459 E C 1.268 177.730 176.600 -0.230 0.000 0.963 459 E CA 0.904 57.114 56.400 -0.318 0.000 0.949 459 E CB 0.289 29.744 29.700 -0.408 0.000 0.911 459 E HN 0.377 nan 8.360 nan 0.000 0.500 460 G N 3.022 111.712 108.800 -0.183 0.000 2.267 460 G HA2 -0.410 3.550 3.960 0.000 0.000 0.257 460 G HA3 -0.410 3.550 3.960 0.000 0.000 0.257 460 G C 0.881 175.695 174.900 -0.143 0.000 0.998 460 G CA 0.631 45.647 45.100 -0.140 0.000 0.620 460 G HN 0.756 nan 8.290 nan 0.000 0.529 461 A N -0.596 122.113 122.820 -0.185 0.000 1.943 461 A HA 0.724 5.044 4.320 0.000 0.000 0.213 461 A C 1.068 178.534 177.584 -0.196 0.000 1.181 461 A CA 1.254 53.183 52.037 -0.180 0.000 0.653 461 A CB 0.172 19.045 19.000 -0.213 0.000 0.833 461 A HN 0.713 nan 8.150 nan 0.000 0.451 462 L N 0.441 121.526 121.223 -0.230 0.000 2.370 462 L HA 0.358 4.698 4.340 0.000 0.000 0.266 462 L C -0.832 175.929 176.870 -0.182 0.000 1.002 462 L CA -1.020 53.691 54.840 -0.216 0.000 0.818 462 L CB 1.855 43.758 42.059 -0.261 0.000 1.325 462 L HN 0.186 nan 8.230 nan 0.000 0.418 463 E N 2.648 122.758 120.200 -0.150 0.000 2.360 463 E HA 0.315 4.665 4.350 0.000 0.000 0.269 463 E C -0.738 175.788 176.600 -0.124 0.000 1.022 463 E CA -0.090 56.236 56.400 -0.123 0.000 0.887 463 E CB 1.301 30.940 29.700 -0.101 0.000 0.990 463 E HN 0.434 nan 8.360 nan 0.000 0.426 464 R N 1.573 122.006 120.500 -0.111 0.000 2.867 464 R HA 0.251 4.591 4.340 0.000 0.000 0.268 464 R C 0.068 176.320 176.300 -0.079 0.000 1.014 464 R CA -0.977 55.062 56.100 -0.102 0.000 0.946 464 R CB 1.109 31.341 30.300 -0.114 0.000 1.208 464 R HN 0.552 nan 8.270 nan 0.000 0.477 465 N N 0.068 118.725 118.700 -0.071 0.000 2.405 465 N HA 0.066 4.806 4.740 0.000 0.000 0.269 465 N C 0.727 176.207 175.510 -0.050 0.000 1.249 465 N CA -0.615 52.400 53.050 -0.058 0.000 0.974 465 N CB 0.467 38.921 38.487 -0.056 0.000 1.204 465 N HN 0.456 nan 8.380 nan 0.000 0.565 466 R N -0.298 120.178 120.500 -0.041 0.000 2.117 466 R HA 0.029 4.369 4.340 0.000 0.000 0.243 466 R C 1.535 177.817 176.300 -0.030 0.000 1.143 466 R CA 1.784 57.865 56.100 -0.031 0.000 0.968 466 R CB -0.482 29.803 30.300 -0.025 0.000 0.863 466 R HN 0.767 nan 8.270 nan 0.000 0.444 467 M N -1.204 118.373 119.600 -0.039 0.000 2.659 467 M HA 0.178 4.658 4.480 0.000 0.000 0.243 467 M C 1.003 177.276 176.300 -0.046 0.000 1.111 467 M CA 0.953 56.227 55.300 -0.043 0.000 1.070 467 M CB 0.636 33.202 32.600 -0.056 0.000 1.525 467 M HN 0.494 nan 8.290 nan 0.000 0.517 468 G N 0.496 109.268 108.800 -0.046 0.000 2.175 468 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 468 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 468 G C -0.195 174.666 174.900 -0.067 0.000 0.982 468 G CA -0.303 44.768 45.100 -0.048 0.000 0.641 468 G HN 0.502 nan 8.290 nan 0.000 0.527 469 E N 0.155 120.312 120.200 -0.071 0.000 2.338 469 E HA 0.447 4.797 4.350 0.000 0.000 0.272 469 E C 0.646 177.195 176.600 -0.085 0.000 1.029 469 E CA -0.459 55.896 56.400 -0.076 0.000 0.872 469 E CB 1.068 30.723 29.700 -0.075 0.000 1.015 469 E HN 0.404 nan 8.360 nan 0.000 0.417 470 I N 3.954 124.470 120.570 -0.091 0.000 2.533 470 I HA -0.007 4.163 4.170 0.000 0.000 0.284 470 I C 0.315 176.379 176.117 -0.089 0.000 1.109 470 I CA 0.084 61.319 61.300 -0.108 0.000 1.412 470 I CB 0.242 38.172 38.000 -0.116 0.000 1.396 470 I HN 0.347 nan 8.210 nan 0.000 0.543 471 I N 7.945 128.460 120.570 -0.093 0.000 2.471 471 I HA 0.184 4.354 4.170 0.000 0.000 0.286 471 I C 0.242 176.314 176.117 -0.075 0.000 1.079 471 I CA 0.170 61.423 61.300 -0.078 0.000 1.398 471 I CB 0.257 38.212 38.000 -0.075 0.000 1.403 471 I HN 0.477 nan 8.210 nan 0.000 0.530 472 I N 2.713 123.249 120.570 -0.057 0.000 3.042 472 I HA 0.667 4.837 4.170 0.000 0.000 0.310 472 I C -0.984 175.116 176.117 -0.029 0.000 1.117 472 I CA -0.984 60.291 61.300 -0.043 0.000 1.003 472 I CB 2.006 39.992 38.000 -0.023 0.000 1.228 472 I HN 0.422 nan 8.210 nan 0.000 0.443 473 D N 2.664 123.056 120.400 -0.013 0.000 2.564 473 D HA 0.489 5.129 4.640 0.000 0.000 0.273 473 D C 1.048 177.354 176.300 0.010 0.000 1.192 473 D CA -0.292 53.705 54.000 -0.004 0.000 1.080 473 D CB 0.846 41.646 40.800 0.001 0.000 1.160 473 D HN 0.692 nan 8.370 nan 0.000 0.607 474 A N -0.756 122.072 122.820 0.013 0.000 2.070 474 A HA -0.146 4.174 4.320 0.000 0.000 0.220 474 A C 1.801 179.401 177.584 0.027 0.000 1.159 474 A CA 1.240 53.287 52.037 0.016 0.000 0.656 474 A CB -0.661 18.348 19.000 0.015 0.000 0.800 474 A HN 0.498 nan 8.150 nan 0.000 0.453 475 K N -2.241 118.188 120.400 0.048 0.000 2.374 475 K HA 0.241 4.561 4.320 0.000 0.000 0.196 475 K C -0.034 176.637 176.600 0.119 0.000 1.023 475 K CA 0.371 56.702 56.287 0.073 0.000 1.103 475 K CB -0.185 32.375 32.500 0.101 0.000 0.848 475 K HN 0.476 nan 8.250 nan 0.000 0.528 476 C N 1.358 120.718 119.300 0.099 0.000 4.497 476 C HA -0.130 4.330 4.460 0.000 0.000 0.268 476 C C -0.091 175.017 174.990 0.196 0.000 1.343 476 C CA 0.110 59.202 59.018 0.123 0.000 1.742 476 C CB -2.365 25.448 27.740 0.122 0.000 1.450 476 C HN 0.524 nan 8.230 nan 0.000 0.733 477 E N 1.490 121.784 120.200 0.156 0.000 2.384 477 E HA 0.358 4.708 4.350 0.000 0.000 0.266 477 E C 0.984 177.500 176.600 -0.139 0.000 1.012 477 E CA 0.820 57.195 56.400 -0.042 0.000 0.901 477 E CB 0.841 30.530 29.700 -0.019 0.000 0.967 477 E HN 0.715 nan 8.360 nan 0.000 0.435 478 T N -1.237 113.152 114.554 -0.276 0.000 2.920 478 T HA 0.109 4.459 4.350 0.000 0.000 0.292 478 T C 1.282 175.860 174.700 -0.205 0.000 1.093 478 T CA -0.187 61.781 62.100 -0.219 0.000 0.944 478 T CB 0.758 69.472 68.868 -0.257 0.000 1.605 478 T HN 0.398 nan 8.240 nan 0.000 0.590 479 S N -1.205 114.387 115.700 -0.181 0.000 2.603 479 S HA 0.227 4.697 4.470 0.000 0.000 0.220 479 S C 0.340 174.844 174.600 -0.160 0.000 0.967 479 S CA -0.510 57.601 58.200 -0.149 0.000 0.920 479 S CB -0.465 62.660 63.200 -0.125 0.000 0.773 479 S HN 0.533 nan 8.310 nan 0.000 0.529 480 V N 2.239 122.020 119.914 -0.221 0.000 2.487 480 V HA 0.329 4.449 4.120 0.000 0.000 0.298 480 V C -0.175 175.741 176.094 -0.297 0.000 1.028 480 V CA -1.131 61.041 62.300 -0.212 0.000 0.860 480 V CB 1.790 33.474 31.823 -0.230 0.000 0.991 480 V HN 0.261 nan 8.190 nan 0.000 0.427 481 K N 2.990 123.273 120.400 -0.194 0.000 2.484 481 K HA 0.346 4.666 4.320 0.000 0.000 0.280 481 K C 1.256 177.583 176.600 -0.454 0.000 1.013 481 K CA 0.938 57.071 56.287 -0.256 0.000 1.029 481 K CB 0.360 32.868 32.500 0.015 0.000 0.902 481 K HN 1.153 nan 8.250 nan 0.000 0.481 482 G N 1.084 109.219 108.800 -1.108 0.000 2.176 482 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 482 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 482 G C -0.054 174.459 174.900 -0.645 0.000 0.979 482 G CA -0.046 44.403 45.100 -1.086 0.000 0.641 482 G HN 0.429 nan 8.290 nan 0.000 0.530 483 V N 1.140 120.510 119.914 -0.906 0.000 2.448 483 V HA 0.798 4.918 4.120 0.000 0.000 0.295 483 V C -0.177 175.396 176.094 -0.868 0.000 1.025 483 V CA -0.714 61.181 62.300 -0.675 0.000 0.859 483 V CB 1.246 32.727 31.823 -0.570 0.000 0.988 483 V HN 0.242 nan 8.190 nan 0.000 0.431 484 F N 2.195 122.052 119.950 -0.155 0.000 2.618 484 F HA 0.931 5.458 4.527 0.000 0.000 0.332 484 F C 0.359 176.109 175.800 -0.084 0.000 1.061 484 F CA -0.787 57.150 58.000 -0.105 0.000 0.974 484 F CB 2.050 41.008 39.000 -0.071 0.000 1.310 484 F HN 0.574 nan 8.300 nan 0.000 0.491 485 A N 0.633 123.524 122.820 0.118 0.000 2.549 485 A HA 0.949 5.269 4.320 0.000 0.000 0.297 485 A C -1.751 175.862 177.584 0.049 0.000 1.061 485 A CA -0.475 51.591 52.037 0.048 0.000 0.690 485 A CB 1.514 20.503 19.000 -0.018 0.000 1.287 485 A HN 1.323 nan 8.150 nan 0.000 0.402 486 A N 0.270 123.112 122.820 0.036 0.000 2.574 486 A HA 1.023 5.343 4.320 0.000 0.000 0.297 486 A C 0.349 177.951 177.584 0.029 0.000 1.062 486 A CA 0.354 52.407 52.037 0.027 0.000 0.686 486 A CB 0.892 19.903 19.000 0.018 0.000 1.285 486 A HN 2.958 nan 8.150 nan 0.000 0.403 487 G N 0.975 109.794 108.800 0.032 0.000 2.587 487 G HA2 -0.030 3.930 3.960 0.000 0.000 0.212 487 G HA3 -0.030 3.930 3.960 0.000 0.000 0.212 487 G C 0.047 174.977 174.900 0.049 0.000 1.327 487 G CA 0.475 45.605 45.100 0.050 0.000 0.898 487 G HN 0.801 nan 8.290 nan 0.000 0.551 488 D N -0.183 120.261 120.400 0.074 0.000 2.265 488 D HA -0.109 4.531 4.640 0.000 0.000 0.208 488 D C 2.529 178.832 176.300 0.005 0.000 0.977 488 D CA 2.026 56.060 54.000 0.057 0.000 0.871 488 D CB -0.580 40.291 40.800 0.118 0.000 0.925 488 D HN 0.960 nan 8.370 nan 0.000 0.485 489 C N -0.320 118.990 119.300 0.017 0.000 2.539 489 C HA 0.185 4.645 4.460 0.000 0.000 0.271 489 C C 1.419 176.392 174.990 -0.029 0.000 1.412 489 C CA -0.036 58.981 59.018 -0.002 0.000 1.729 489 C CB -1.702 26.056 27.740 0.030 0.000 1.739 489 C HN 0.243 nan 8.230 nan 0.000 0.570 490 T N -1.927 112.612 114.554 -0.025 0.000 2.889 490 T HA 0.461 4.811 4.350 0.000 0.000 0.278 490 T C 0.885 175.554 174.700 -0.052 0.000 0.995 490 T CA 0.633 62.710 62.100 -0.039 0.000 0.966 490 T CB 0.996 69.850 68.868 -0.025 0.000 1.237 490 T HN 0.419 nan 8.240 nan 0.000 0.591 491 T N -1.244 113.275 114.554 -0.058 0.000 3.194 491 T HA 0.149 4.500 4.350 0.000 0.000 0.251 491 T C 0.906 175.557 174.700 -0.081 0.000 1.132 491 T CA -0.262 61.796 62.100 -0.071 0.000 1.028 491 T CB -0.731 68.096 68.868 -0.069 0.000 0.976 491 T HN 0.590 nan 8.240 nan 0.000 0.535 492 V N 4.108 123.985 119.914 -0.061 0.000 2.644 492 V HA 0.060 4.180 4.120 0.000 0.000 0.305 492 V C -0.910 175.104 176.094 -0.134 0.000 1.053 492 V CA -1.329 60.932 62.300 -0.065 0.000 1.186 492 V CB 1.120 32.937 31.823 -0.011 0.000 0.895 492 V HN 0.225 nan 8.190 nan 0.000 0.490 493 P HA -0.047 nan 4.420 nan 0.000 0.220 493 P C -0.566 176.318 177.300 -0.692 0.000 1.148 493 P CA 1.340 64.089 63.100 -0.585 0.000 0.803 493 P CB 0.046 31.177 31.700 -0.949 0.000 0.782 494 Y N -1.252 119.085 120.300 0.062 0.000 2.512 494 Y HA 0.450 5.000 4.550 0.000 0.000 0.348 494 Y C 0.611 176.590 175.900 0.132 0.000 0.990 494 Y CA -1.314 56.855 58.100 0.115 0.000 1.033 494 Y CB 1.753 40.272 38.460 0.099 0.000 1.259 494 Y HN -0.465 nan 8.280 nan 0.000 0.461 495 K N 3.698 124.314 120.400 0.359 0.000 2.414 495 K HA 0.397 4.717 4.320 0.000 0.000 0.251 495 K C -0.892 175.938 176.600 0.384 0.000 1.037 495 K CA -0.443 56.041 56.287 0.327 0.000 0.980 495 K CB 1.076 33.769 32.500 0.320 0.000 1.280 495 K HN 0.656 nan 8.250 nan 0.000 0.451 496 Q N 1.528 121.502 119.800 0.291 0.000 2.456 496 Q HA 0.405 4.745 4.340 0.000 0.000 0.284 496 Q C 1.293 177.414 176.000 0.202 0.000 1.061 496 Q CA -0.688 55.261 55.803 0.245 0.000 0.799 496 Q CB 2.067 30.929 28.738 0.207 0.000 1.445 496 Q HN 0.311 nan 8.270 nan 0.000 0.411 497 I N 0.446 121.137 120.570 0.201 0.000 2.142 497 I HA -0.255 3.915 4.170 0.000 0.000 0.240 497 I C 2.110 178.391 176.117 0.272 0.000 1.078 497 I CA 1.159 62.597 61.300 0.231 0.000 1.343 497 I CB -0.150 38.016 38.000 0.277 0.000 1.046 497 I HN 0.558 nan 8.210 nan 0.000 0.405 498 I N 0.859 121.563 120.570 0.223 0.000 2.361 498 I HA -0.256 3.914 4.170 0.000 0.000 0.251 498 I C 2.227 178.376 176.117 0.054 0.000 1.133 498 I CA 1.653 62.978 61.300 0.041 0.000 1.413 498 I CB -0.174 37.718 38.000 -0.181 0.000 1.073 498 I HN 0.106 nan 8.210 nan 0.000 0.424 499 I N 0.045 120.666 120.570 0.086 0.000 2.202 499 I HA -0.253 3.917 4.170 0.000 0.000 0.242 499 I C 2.597 178.762 176.117 0.081 0.000 1.091 499 I CA 1.203 62.553 61.300 0.083 0.000 1.368 499 I CB -0.711 37.365 38.000 0.126 0.000 1.058 499 I HN 0.237 nan 8.210 nan 0.000 0.410 500 A N 1.080 123.964 122.820 0.106 0.000 1.908 500 A HA -0.260 4.060 4.320 0.000 0.000 0.218 500 A C 2.448 180.072 177.584 0.067 0.000 1.181 500 A CA 2.674 54.763 52.037 0.088 0.000 0.627 500 A CB -1.303 17.760 19.000 0.105 0.000 0.818 500 A HN 0.550 nan 8.150 nan 0.000 0.445 501 T N -2.772 111.842 114.554 0.100 0.000 2.821 501 T HA 0.029 4.379 4.350 0.000 0.000 0.267 501 T C 1.870 176.576 174.700 0.011 0.000 1.046 501 T CA 1.578 63.731 62.100 0.088 0.000 1.139 501 T CB -0.852 68.136 68.868 0.200 0.000 0.871 501 T HN 0.426 nan 8.240 nan 0.000 0.454 502 G N 1.143 109.945 108.800 0.004 0.000 2.408 502 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 502 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 502 G C 1.692 176.545 174.900 -0.078 0.000 1.150 502 G CA 0.346 45.414 45.100 -0.052 0.000 0.776 502 G HN 0.441 nan 8.290 nan 0.000 0.542 503 E N 0.783 120.963 120.200 -0.034 0.000 2.106 503 E HA -0.057 4.293 4.350 0.000 0.000 0.192 503 E C 2.772 179.335 176.600 -0.060 0.000 0.984 503 E CA 0.915 57.295 56.400 -0.034 0.000 0.806 503 E CB -0.640 29.061 29.700 0.003 0.000 0.750 503 E HN 0.361 nan 8.360 nan 0.000 0.458 504 G N 1.348 110.114 108.800 -0.057 0.000 2.422 504 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 504 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 504 G C 1.741 176.548 174.900 -0.155 0.000 1.146 504 G CA 1.189 46.249 45.100 -0.066 0.000 0.769 504 G HN 0.376 nan 8.290 nan 0.000 0.547 505 A N 0.764 123.413 122.820 -0.284 0.000 1.898 505 A HA 0.036 4.356 4.320 0.000 0.000 0.216 505 A C 2.300 179.624 177.584 -0.433 0.000 1.181 505 A CA 1.872 53.526 52.037 -0.638 0.000 0.620 505 A CB -0.344 18.033 19.000 -1.038 0.000 0.819 505 A HN 0.347 nan 8.150 nan 0.000 0.442 506 K N -0.337 119.906 120.400 -0.261 0.000 2.032 506 K HA -0.129 4.191 4.320 0.000 0.000 0.209 506 K C 2.326 178.844 176.600 -0.136 0.000 1.048 506 K CA 1.249 57.441 56.287 -0.157 0.000 0.927 506 K CB -0.366 32.081 32.500 -0.089 0.000 0.712 506 K HN 0.441 nan 8.250 nan 0.000 0.441 507 A N 0.899 123.649 122.820 -0.117 0.000 1.933 507 A HA -0.199 4.121 4.320 0.000 0.000 0.218 507 A C 2.208 179.648 177.584 -0.241 0.000 1.175 507 A CA 2.129 54.088 52.037 -0.130 0.000 0.628 507 A CB -0.651 18.332 19.000 -0.027 0.000 0.814 507 A HN 0.320 nan 8.150 nan 0.000 0.444 508 S N -0.517 115.090 115.700 -0.155 0.000 2.368 508 S HA -0.083 4.387 4.470 0.000 0.000 0.225 508 S C 1.930 176.490 174.600 -0.067 0.000 1.030 508 S CA 1.393 59.536 58.200 -0.095 0.000 0.999 508 S CB -0.470 62.729 63.200 -0.002 0.000 0.844 508 S HN 0.495 nan 8.310 nan 0.000 0.459 509 L N 0.882 122.069 121.223 -0.060 0.000 2.093 509 L HA -0.033 4.307 4.340 0.000 0.000 0.208 509 L C 2.776 179.638 176.870 -0.012 0.000 1.085 509 L CA 1.204 56.060 54.840 0.027 0.000 0.755 509 L CB -0.571 41.500 42.059 0.020 0.000 0.904 509 L HN 0.303 nan 8.230 nan 0.000 0.435 510 S N -0.075 115.520 115.700 -0.176 0.000 2.383 510 S HA -0.130 4.340 4.470 0.000 0.000 0.227 510 S C 2.180 176.469 174.600 -0.519 0.000 1.026 510 S CA 1.160 59.201 58.200 -0.264 0.000 0.981 510 S CB -0.207 62.824 63.200 -0.281 0.000 0.818 510 S HN 0.492 nan 8.310 nan 0.000 0.472 511 A N 0.729 123.038 122.820 -0.851 0.000 1.930 511 A HA -0.014 4.306 4.320 0.000 0.000 0.217 511 A C 1.861 179.409 177.584 -0.061 0.000 1.175 511 A CA 1.112 52.754 52.037 -0.657 0.000 0.627 511 A CB -0.745 17.984 19.000 -0.452 0.000 0.815 511 A HN 0.492 nan 8.150 nan 0.000 0.443 512 F N 1.396 121.275 119.950 -0.118 0.000 2.134 512 F HA -0.163 4.364 4.527 0.000 0.000 0.299 512 F C 1.844 177.656 175.800 0.020 0.000 1.097 512 F CA 1.983 59.973 58.000 -0.017 0.000 1.264 512 F CB -0.471 38.519 39.000 -0.018 0.000 1.001 512 F HN 0.406 nan 8.300 nan 0.000 0.479 513 D N -1.088 119.286 120.400 -0.042 0.000 2.104 513 D HA -0.320 4.320 4.640 0.000 0.000 0.194 513 D C 2.260 178.523 176.300 -0.061 0.000 0.994 513 D CA 1.746 55.699 54.000 -0.077 0.000 0.830 513 D CB -0.702 40.130 40.800 0.052 0.000 0.959 513 D HN 0.426 nan 8.370 nan 0.000 0.452 514 Y N 0.136 120.414 120.300 -0.037 0.000 2.165 514 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 514 Y C 2.031 177.920 175.900 -0.018 0.000 1.155 514 Y CA 1.511 59.648 58.100 0.062 0.000 1.164 514 Y CB -0.558 38.076 38.460 0.290 0.000 0.978 514 Y HN 0.143 nan 8.280 nan 0.000 0.513 515 L N -0.020 121.199 121.223 -0.006 0.000 1.994 515 L HA -0.220 4.120 4.340 0.000 0.000 0.208 515 L C 2.132 178.847 176.870 -0.259 0.000 1.071 515 L CA 1.683 56.458 54.840 -0.109 0.000 0.745 515 L CB -0.897 41.116 42.059 -0.076 0.000 0.892 515 L HN 0.245 nan 8.230 nan 0.000 0.431 516 I N -0.361 119.973 120.570 -0.393 0.000 2.361 516 I HA -0.247 3.923 4.170 0.000 0.000 0.251 516 I C 2.578 178.557 176.117 -0.230 0.000 1.133 516 I CA 1.302 62.403 61.300 -0.331 0.000 1.413 516 I CB -1.285 36.475 38.000 -0.400 0.000 1.073 516 I HN 0.363 nan 8.210 nan 0.000 0.424 517 R N 0.067 120.418 120.500 -0.248 0.000 2.193 517 R HA -0.046 4.295 4.340 0.000 0.000 0.213 517 R C 1.916 178.060 176.300 -0.260 0.000 1.055 517 R CA 1.587 57.555 56.100 -0.220 0.000 0.995 517 R CB -0.068 30.112 30.300 -0.200 0.000 0.893 517 R HN 0.541 nan 8.270 nan 0.000 0.459 518 T N -3.127 111.222 114.554 -0.342 0.000 2.955 518 T HA 0.132 4.482 4.350 0.000 0.000 0.251 518 T C 0.659 175.252 174.700 -0.177 0.000 1.002 518 T CA -0.406 61.511 62.100 -0.304 0.000 0.970 518 T CB 0.368 68.928 68.868 -0.513 0.000 1.091 518 T HN -0.096 nan 8.240 nan 0.000 0.495 519 K N 1.632 121.943 120.400 -0.149 0.000 2.401 519 K HA 0.328 4.648 4.320 0.000 0.000 0.278 519 K C -0.234 176.325 176.600 -0.069 0.000 1.018 519 K CA -0.482 55.756 56.287 -0.082 0.000 0.981 519 K CB 0.231 32.692 32.500 -0.065 0.000 0.933 519 K HN 0.301 nan 8.250 nan 0.000 0.477 520 I N 3.752 124.293 120.570 -0.047 0.000 2.752 520 I HA -0.089 4.081 4.170 0.000 0.000 0.287 520 I C 0.819 176.917 176.117 -0.032 0.000 1.188 520 I CA 0.066 61.343 61.300 -0.038 0.000 1.427 520 I CB 0.959 38.943 38.000 -0.027 0.000 1.365 520 I HN 0.766 nan 8.210 nan 0.000 0.585 521 A N 0.000 122.802 122.820 -0.030 0.000 2.254 521 A HA 0.000 4.320 4.320 0.000 0.000 0.244 521 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 521 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486